1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol

C18H20O5S — CID 24960169

IUPAC1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol
SMILESCOc1ccc2c(c1S)COCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C18H20O5S/c1-19-13-6-5-11-12(18(13)24)9-23-8-10-7-14(20-2)16(21-3)17(22-4)15(10)11/h5-7,24H,8-9H2,1-4H3
InChIKeyQXUPTUCNOUHSNT-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.71
Rot. Bonds4

About 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol

1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol (PubChem CID 24960169) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol.

Molecular Properties

Compound Name1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol
PubChem CID24960169
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol
SMILESCOc1ccc2c(c1S)COCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C18H20O5S/c1-19-13-6-5-11-12(18(13)24)9-23-8-10-7-14(20-2)16(21-3)17(22-4)15(10)11/h5-7,24H,8-9H2,1-4H3
InChIKeyQXUPTUCNOUHSNT-UHFFFAOYSA-N
XLogP3.71
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol
CID 143698506
1,2,3,11-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-10-ol
CID 50916827
1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-7-carbaldehyde
CID 46838923
7,8-dimethoxy-1H-isochromen-4-one
CID 174773303
(10R)-3,4,5-trimethoxy-10-methyl-14,16-dioxa-9-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2,4,6,11,13(17)-hexaene
CID 11595354
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052
N-(6-hydroxy-5,13,14,15-tetramethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)acetamide
CID 11188363
(8R)-5,13,14,15-tetramethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-ol
CID 24754568
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
1,2,3,9,10,11-hexamethoxy-5,7-dihydrobenzo[d][2]benzothiepine
CID 86074646
13,14,15-trimethoxy-N-propyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-amine
CID 142005929
6-methoxy-2,3-dihydro-1-benzofuran-7-thiol
CID 168942495

Frequently Asked Questions

What is the IUPAC name of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol?
The IUPAC name of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol (CID 24960169) is 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol.
What is the SMILES notation for 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol?
The canonical SMILES for 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol is COc1ccc2c(c1S)COCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol?
The InChIKey is QXUPTUCNOUHSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-19-13-6-5-11-12(18(13)24)9-23-8-10-7-14(20-2)16(21-3)17(22-4)15(10)11/h5-7,24H,8-9H2,1-4H3.
What are the key properties of 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol?
1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol has a molecular weight of 348.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepine-8-thiol is sourced from PubChem (CID 24960169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).