(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol

C9H7IOS2 — CID 131150724

IUPAC(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
SMILESOCc1c(I)sc2c(S)cccc12
InChIInChI=1S/C9H7IOS2/c10-9-6(4-11)5-2-1-3-7(12)8(5)13-9/h1-3,11-12H,4H2
InChIKeyKEQGMSJVYUEFIZ-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.29
Rot. Bonds1

About (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol

(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol (PubChem CID 131150724) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol.

Molecular Properties

Compound Name(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
PubChem CID131150724
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
SMILESOCc1c(I)sc2c(S)cccc12
InChIInChI=1S/C9H7IOS2/c10-9-6(4-11)5-2-1-3-7(12)8(5)13-9/h1-3,11-12H,4H2
InChIKeyKEQGMSJVYUEFIZ-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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Related Compounds

2-iodo-3-methyl-1-benzothiophene-7-thiol
CID 130870883
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
3-iodo-2-methyl-1-benzothiophene-7-thiol
CID 130821468
2-fluoro-3-iodo-1-benzothiophene-7-thiol
CID 130855321
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
CID 130970964
3-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131014424
(2-iodo-3-methyl-1-benzothiophen-7-yl)methanol
CID 130914800
3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901437
7-bromo-3-(hydroxymethyl)-1-benzothiophen-2-ol
CID 130969980
2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130955844
7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
CID 131002187
7-bromo-3-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805674

Frequently Asked Questions

What is the IUPAC name of (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol?
The IUPAC name of (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol (CID 131150724) is (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol.
What is the SMILES notation for (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol?
The canonical SMILES for (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol is OCc1c(I)sc2c(S)cccc12.
What is the InChIKey of (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol?
The InChIKey is KEQGMSJVYUEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c10-9-6(4-11)5-2-1-3-7(12)8(5)13-9/h1-3,11-12H,4H2.
What are the key properties of (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol?
(2-iodo-7-sulfanyl-1-benzothiophen-3-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 (2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol is sourced from PubChem (CID 131150724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).