(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol

C9H7BrOS2 — CID 130884273

IUPAC(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
SMILESOCc1c(Br)cc(S)c2ccsc12
InChIInChI=1S/C9H7BrOS2/c10-7-3-8(12)5-1-2-13-9(5)6(7)4-11/h1-3,11-12H,4H2
InChIKeyZXCJWQDWSRSTOC-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.44
Rot. Bonds1

About (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol

(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol (PubChem CID 130884273) has the molecular formula C9H7BrOS2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol.

Molecular Properties

Compound Name(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
PubChem CID130884273
Molecular FormulaC9H7BrOS2
Molecular Weight275.19 g/mol
Exact Mass273.91
IUPAC Name(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol
SMILESOCc1c(Br)cc(S)c2ccsc12
InChIInChI=1S/C9H7BrOS2/c10-7-3-8(12)5-1-2-13-9(5)6(7)4-11/h1-3,11-12H,4H2
InChIKeyZXCJWQDWSRSTOC-UHFFFAOYSA-N
XLogP3.44
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-(hydroxymethyl)-1-benzothiophen-4-ol
CID 131145125
4,7-dibromo-1-benzothiophene-5-thiol
CID 130926470
[4-bromo-6-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130901103
[6-bromo-7-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 130820878
5-bromo-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 131034398
(5-bromo-4-ethyl-1-benzothiophen-7-yl)methanol
CID 131146100
5-bromo-4-fluoro-1-benzothiophene-7-thiol
CID 131031238
(7-methylsulfanyl-5-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130857326
(6-iodo-4-methyl-1-benzothiophen-7-yl)methanol
CID 131122786
(5-bromo-7-ethyl-1-benzothiophen-6-yl)methanol
CID 130898537
(5-bromo-6-chloro-1-benzothiophen-7-yl)methanol
CID 130821217
5-bromo-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 130839129

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol?
The IUPAC name of (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol (CID 130884273) is (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol.
What is the SMILES notation for (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol?
The canonical SMILES for (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol is OCc1c(Br)cc(S)c2ccsc12.
What is the InChIKey of (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol?
The InChIKey is ZXCJWQDWSRSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS2/c10-7-3-8(12)5-1-2-13-9(5)6(7)4-11/h1-3,11-12H,4H2.
What are the key properties of (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol?
(6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol has a molecular weight of 275.19 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-sulfanyl-1-benzothiophen-7-yl)methanol is sourced from PubChem (CID 130884273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).