[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol

C16H13ClOS — CID 131986209

IUPAC[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol
SMILESCc1ccccc1-c1c(Cl)sc2ccc(CO)cc12
InChIInChI=1S/C16H13ClOS/c1-10-4-2-3-5-12(10)15-13-8-11(9-18)6-7-14(13)19-16(15)17/h2-8,18H,9H2,1H3
InChIKeyKPAQEWPIKFITBC-UHFFFAOYSA-N
MW288.80 g/mol
LogP5.02
Rot. Bonds2

About [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol

[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol (PubChem CID 131986209) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol.

Molecular Properties

Compound Name[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol
PubChem CID131986209
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol
SMILESCc1ccccc1-c1c(Cl)sc2ccc(CO)cc12
InChIInChI=1S/C16H13ClOS/c1-10-4-2-3-5-12(10)15-13-8-11(9-18)6-7-14(13)19-16(15)17/h2-8,18H,9H2,1H3
InChIKeyKPAQEWPIKFITBC-UHFFFAOYSA-N
XLogP5.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.80
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol?
The IUPAC name of [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol (CID 131986209) is [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol.
What is the SMILES notation for [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol?
The canonical SMILES for [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol is Cc1ccccc1-c1c(Cl)sc2ccc(CO)cc12.
What is the InChIKey of [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol?
The InChIKey is KPAQEWPIKFITBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c1-10-4-2-3-5-12(10)15-13-8-11(9-18)6-7-14(13)19-16(15)17/h2-8,18H,9H2,1H3.
What are the key properties of [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol?
[2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol has a molecular weight of 288.80 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methanol is sourced from PubChem (CID 131986209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).