(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol

C9H7IOS2 — CID 131219130

IUPAC(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol
SMILESOCc1sc2ccc(I)cc2c1S
InChIInChI=1S/C9H7IOS2/c10-5-1-2-7-6(3-5)9(12)8(4-11)13-7/h1-3,11-12H,4H2
InChIKeyBUTWSSRFDHJRPO-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.29
Rot. Bonds1

About (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol

(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol (PubChem CID 131219130) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol
PubChem CID131219130
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol
SMILESOCc1sc2ccc(I)cc2c1S
InChIInChI=1S/C9H7IOS2/c10-5-1-2-7-6(3-5)9(12)8(4-11)13-7/h1-3,11-12H,4H2
InChIKeyBUTWSSRFDHJRPO-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'}

Analyze (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethyl-6-iodo-1-benzothiophen-3-yl)methanol
CID 130942154
2,3,5-triiodo-1-benzothiophene
CID 130941786
(2-bromo-3-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130901154
2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
CID 131076303
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131123417
2-chloro-3,5-diiodo-1-benzothiophene
CID 130840891
2-bromo-8-iododibenzothiophene
CID 90306270
2-(hydroxymethyl)-5-methyl-1-benzothiophen-3-ol
CID 130914616
(4-fluoro-2-iodo-1-benzothiophen-5-yl)methanol
CID 130870905
3-(hydroxymethyl)-6-iodo-1-benzothiophen-2-ol
CID 130792316
(4-iodo-2-sulfanylphenyl)methanol
CID 68991167
3-ethyl-2-(hydroxymethyl)-1-benzothiophen-5-ol
CID 130898901

Frequently Asked Questions

What is the IUPAC name of (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol?
The IUPAC name of (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol (CID 131219130) is (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol is OCc1sc2ccc(I)cc2c1S.
What is the InChIKey of (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol?
The InChIKey is BUTWSSRFDHJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c10-5-1-2-7-6(3-5)9(12)8(4-11)13-7/h1-3,11-12H,4H2.
What are the key properties of (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol?
(5-iodo-3-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 (5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 131219130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).