(3,4-dichloro-1-benzothiophen-2-yl)methanol

C9H6Cl2OS — CID 821743

IUPAC(3,4-dichloro-1-benzothiophen-2-yl)methanol
SMILESOCc1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C9H6Cl2OS/c10-5-2-1-3-6-8(5)9(11)7(4-12)13-6/h1-3,12H,4H2
InChIKeyIOOMYOYTPMXBBY-UHFFFAOYSA-N
MW233.12 g/mol
LogP3.70
Rot. Bonds1

About (3,4-dichloro-1-benzothiophen-2-yl)methanol

(3,4-dichloro-1-benzothiophen-2-yl)methanol (PubChem CID 821743) has the molecular formula C9H6Cl2OS and a molecular weight of 233.12 g/mol. Its IUPAC name is (3,4-dichloro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(3,4-dichloro-1-benzothiophen-2-yl)methanol
PubChem CID821743
Molecular FormulaC9H6Cl2OS
Molecular Weight233.12 g/mol
Exact Mass231.95
IUPAC Name(3,4-dichloro-1-benzothiophen-2-yl)methanol
SMILESOCc1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C9H6Cl2OS/c10-5-2-1-3-6-8(5)9(11)7(4-12)13-6/h1-3,12H,4H2
InChIKeyIOOMYOYTPMXBBY-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-1-benzothiophen-2-yl)methanol?
The IUPAC name of (3,4-dichloro-1-benzothiophen-2-yl)methanol (CID 821743) is (3,4-dichloro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (3,4-dichloro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (3,4-dichloro-1-benzothiophen-2-yl)methanol is OCc1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of (3,4-dichloro-1-benzothiophen-2-yl)methanol?
The InChIKey is IOOMYOYTPMXBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2OS/c10-5-2-1-3-6-8(5)9(11)7(4-12)13-6/h1-3,12H,4H2.
What are the key properties of (3,4-dichloro-1-benzothiophen-2-yl)methanol?
(3,4-dichloro-1-benzothiophen-2-yl)methanol has a molecular weight of 233.12 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 821743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).