(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol

C9H7IOS2 — CID 131123417

IUPAC(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
SMILESOCc1cc2c(I)c(S)ccc2s1
InChIInChI=1S/C9H7IOS2/c10-9-6-3-5(4-11)13-8(6)2-1-7(9)12/h1-3,11-12H,4H2
InChIKeyHSHJKQNQWAXPCC-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.29
Rot. Bonds1

About (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol

(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol (PubChem CID 131123417) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
PubChem CID131123417
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
SMILESOCc1cc2c(I)c(S)ccc2s1
InChIInChI=1S/C9H7IOS2/c10-9-6-3-5(4-11)13-8(6)2-1-7(9)12/h1-3,11-12H,4H2
InChIKeyHSHJKQNQWAXPCC-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol?
The IUPAC name of (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol (CID 131123417) is (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol is OCc1cc2c(I)c(S)ccc2s1.
What is the InChIKey of (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol?
The InChIKey is HSHJKQNQWAXPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c10-9-6-3-5(4-11)13-8(6)2-1-7(9)12/h1-3,11-12H,4H2.
What are the key properties of (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol?
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol has a molecular weight of 322.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 131123417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).