bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol

C33H35BrClNO6S — CID 143188244

IUPACbromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol
SMILESC=C/C=C1/C(=O)OC2(/C1=C/C=C)c1cc(CCC(=O)O)c(O)c(Cl)c1Oc1c2cc2c3c1CCCN3CCC2.CBr.CS
InChIInChI=1S/C31H28ClNO6.CH3Br.CH4S/c1-3-7-19-21(8-4-2)31(39-30(19)37)22-15-17-9-5-13-33-14-6-10-20(26(17)33)28(22)38-29-23(31)16-18(11-12-24(34)35)27(36)25(29)32;2*1-2/h3-4,7-8,15-16,36H,1-2,5-6,9-14H2,(H,34,35);1H3;2H,1H3/b19-7+,21-8+;;
InChIKeyXJNUPGYIGILCJO-PQAYPQJRSA-N
MW689.07 g/mol
LogP7.45
Rot. Bonds5

About bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol

bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol (PubChem CID 143188244) has the molecular formula C33H35BrClNO6S and a molecular weight of 689.07 g/mol. Its IUPAC name is bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol.

Molecular Properties

Compound Namebromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol
PubChem CID143188244
Molecular FormulaC33H35BrClNO6S
Molecular Weight689.07 g/mol
Exact Mass687.11
IUPAC Namebromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol
SMILESC=C/C=C1/C(=O)OC2(/C1=C/C=C)c1cc(CCC(=O)O)c(O)c(Cl)c1Oc1c2cc2c3c1CCCN3CCC2.CBr.CS
InChIInChI=1S/C31H28ClNO6.CH3Br.CH4S/c1-3-7-19-21(8-4-2)31(39-30(19)37)22-15-17-9-5-13-33-14-6-10-20(26(17)33)28(22)38-29-23(31)16-18(11-12-24(34)35)27(36)25(29)32;2*1-2/h3-4,7-8,15-16,36H,1-2,5-6,9-14H2,(H,34,35);1H3;2H,1H3/b19-7+,21-8+;;
InChIKeyXJNUPGYIGILCJO-PQAYPQJRSA-N
XLogP7.45
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.07
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol with MolForge

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Related Compounds

[6-Bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 58925489
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxobutyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 58925496
3-(5'-Chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
CID 59205822
5'-Chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
CID 59205851
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 59422512
[6-Bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 59422531
5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one
CID 59537225
(5-Chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate
CID 89256164
3-(5-Chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid
CID 89256165
Ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 89716171
3-(6-Bromo-5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanamide
CID 90084326
bromomethane;buta-1,3-diene;(3'E)-3'-ethylidene-5-methylspiro[3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene-14,5'-oxolane]-2',8-dione;methanethiol
CID 143188219

Frequently Asked Questions

What is the IUPAC name of bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol?
The IUPAC name of bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol (CID 143188244) is bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol.
What is the SMILES notation for bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol?
The canonical SMILES for bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol is C=C/C=C1/C(=O)OC2(/C1=C/C=C)c1cc(CCC(=O)O)c(O)c(Cl)c1Oc1c2cc2c3c1CCCN3CCC2.CBr.CS.
What is the InChIKey of bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol?
The InChIKey is XJNUPGYIGILCJO-PQAYPQJRSA-N. The full InChI is InChI=1S/C31H28ClNO6.CH3Br.CH4S/c1-3-7-19-21(8-4-2)31(39-30(19)37)22-15-17-9-5-13-33-14-6-10-20(26(17)33)28(22)38-29-23(31)16-18(11-12-24(34)35)27(36)25(29)32;2*1-2/h3-4,7-8,15-16,36H,1-2,5-6,9-14H2,(H,34,35);1H3;2H,1H3/b19-7+,21-8+;;.
What are the key properties of bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol?
bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol has a molecular weight of 689.07 g/mol, XLogP of 7.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol is sourced from PubChem (CID 143188244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).