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

C34H40BrNO5S — CID 143188219

IUPACbromomethane;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
SMILESC/C=C1\CC2(OC1=O)c1cc3c(c(C)c1Oc1c2cc2c4c1CCCN4CCC2)OC(=O)CC3.C=CC=C.CBr.CS
InChIInChI=1S/C28H27NO5.C4H6.CH3Br.CH4S/c1-3-16-14-28(34-27(16)31)20-13-18-8-9-22(30)32-24(18)15(2)25(20)33-26-19-7-5-11-29-10-4-6-17(23(19)29)12-21(26)28;1-3-4-2;2*1-2/h3,12-13H,4-11,14H2,1-2H3;3-4H,1-2H2;1H3;2H,1H3/b16-3+;;;
InChIKeyIKSVMJJRHJBUCU-CHPLCCJXSA-N
MW654.67 g/mol
LogP7.70
Rot. Bonds1

About 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

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 (PubChem CID 143188219) has the molecular formula C34H40BrNO5S and a molecular weight of 654.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebromomethane;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
PubChem CID143188219
Molecular FormulaC34H40BrNO5S
Molecular Weight654.67 g/mol
Exact Mass653.18
IUPAC Namebromomethane;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
SMILESC/C=C1\CC2(OC1=O)c1cc3c(c(C)c1Oc1c2cc2c4c1CCCN4CCC2)OC(=O)CC3.C=CC=C.CBr.CS
InChIInChI=1S/C28H27NO5.C4H6.CH3Br.CH4S/c1-3-16-14-28(34-27(16)31)20-13-18-8-9-22(30)32-24(18)15(2)25(20)33-26-19-7-5-11-29-10-4-6-17(23(19)29)12-21(26)28;1-3-4-2;2*1-2/h3,12-13H,4-11,14H2,1-2H3;3-4H,1-2H2;1H3;2H,1H3/b16-3+;;;
InChIKeyIKSVMJJRHJBUCU-CHPLCCJXSA-N
XLogP7.70
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 57628428
5-[4-[7-[3-[5,7-Bis[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 57628534
5-[4-[10-[10-[3-[5,7-Bis[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 57628617
5-[4-[3-[3-[3-[5,7-Bis[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl]phenyl]phenyl]phenyl]phenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 57628663
10,10,16,16-Tetramethyl-5-[3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 57628671
5-[4-[6-[3-[5,7-Bis[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl]phenyl]naphthalen-2-yl]phenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 60056330
5-[4-[5-[3-[5,7-Bis[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl]phenyl]furan-2-yl]phenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 60056518
CID 66641032
CID 66641032
CID 66641033
CID 66641033
[4-(4-Oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89912643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1\CC2(OC1=O)c1cc3c(c(C)c1Oc1c2cc2c4c1CCCN4CCC2)OC(=O)CC3.C=CC=C.CBr.CS.
What is the InChIKey of 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?
The InChIKey is IKSVMJJRHJBUCU-CHPLCCJXSA-N. The full InChI is InChI=1S/C28H27NO5.C4H6.CH3Br.CH4S/c1-3-16-14-28(34-27(16)31)20-13-18-8-9-22(30)32-24(18)15(2)25(20)33-26-19-7-5-11-29-10-4-6-17(23(19)29)12-21(26)28;1-3-4-2;2*1-2/h3,12-13H,4-11,14H2,1-2H3;3-4H,1-2H2;1H3;2H,1H3/b16-3+;;;.
What are the key properties of 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?
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 has a molecular weight of 654.67 g/mol, XLogP of 7.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143188219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).