2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol

C11H13ClOS — CID 117199815

IUPAC2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(C)(O)C1CSc2cccc(Cl)c21
InChIInChI=1S/C11H13ClOS/c1-11(2,13)7-6-14-9-5-3-4-8(12)10(7)9/h3-5,7,13H,6H2,1-2H3
InChIKeyJNPKMMKESNPQAU-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.30
Rot. Bonds1

About 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol

2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol (PubChem CID 117199815) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
PubChem CID117199815
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
SMILESCC(C)(O)C1CSc2cccc(Cl)c21
InChIInChI=1S/C11H13ClOS/c1-11(2,13)7-6-14-9-5-3-4-8(12)10(7)9/h3-5,7,13H,6H2,1-2H3
InChIKeyJNPKMMKESNPQAU-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
The IUPAC name of 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol (CID 117199815) is 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol.
What is the SMILES notation for 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
The canonical SMILES for 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol is CC(C)(O)C1CSc2cccc(Cl)c21.
What is the InChIKey of 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
The InChIKey is JNPKMMKESNPQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-11(2,13)7-6-14-9-5-3-4-8(12)10(7)9/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol?
2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol has a molecular weight of 228.74 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol is sourced from PubChem (CID 117199815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).