methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate

C17H16O3S — CID 57240109

IUPACmethyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)CC(O)c1ccccc1S2
InChIInChI=1S/C17H16O3S/c1-20-17(19)9-11-6-7-15-12(8-11)10-14(18)13-4-2-3-5-16(13)21-15/h2-8,14,18H,9-10H2,1H3
InChIKeySBTLZQVSXNEKFG-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.14
Rot. Bonds2

About methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate

methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate (PubChem CID 57240109) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
PubChem CID57240109
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)CC(O)c1ccccc1S2
InChIInChI=1S/C17H16O3S/c1-20-17(19)9-11-6-7-15-12(8-11)10-14(18)13-4-2-3-5-16(13)21-15/h2-8,14,18H,9-10H2,1H3
InChIKeySBTLZQVSXNEKFG-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate with MolForge

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Related Compounds

Dibenzo(b,f)thiepin-2-acetic acid, 10,11-dihydro-alpha,8-dimethyl-11-oxo-
CID 53709
2-(6-Hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 69583459
2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)acetic acid
CID 12443709
2-Benzo[b][1]benzothiepin-3-ylacetic acid
CID 12443711
10,11-Dihydrodibenzo[b.f]thiepin-2-acetic acid
CID 12443712
2-(11-Oxo-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid
CID 12443716
Dibenzo(b,e)thiepin-2-acetic acid, 6,11-dihydro-
CID 206173
2-(11-Hydroxy-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)acetic acid
CID 12443695
2-(5-Hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789587
2-(8-Methylbenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789590
2-(3-(Carboxymethyl)-4-(phenylthio)phenyl)propanoic acid
CID 9883399
2-[(2,4-Dimethylphenyl)sulfanyl]-2-phenylacetic acid
CID 22680890

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
The IUPAC name of methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate (CID 57240109) is methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
The canonical SMILES for methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate is COC(=O)Cc1ccc2c(c1)CC(O)c1ccccc1S2.
What is the InChIKey of methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
The InChIKey is SBTLZQVSXNEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-17(19)9-11-6-7-15-12(8-11)10-14(18)13-4-2-3-5-16(13)21-15/h2-8,14,18H,9-10H2,1H3.
What are the key properties of methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate?
methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate has a molecular weight of 300.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate is sourced from PubChem (CID 57240109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).