(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol

C9H9NOS2 — CID 130820936

IUPAC(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
SMILESNc1cccc2sc(S)c(CO)c12
InChIInChI=1S/C9H9NOS2/c10-6-2-1-3-7-8(6)5(4-11)9(12)13-7/h1-3,11-12H,4,10H2
InChIKeyNBOLMIVOCHMAAU-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.26
Rot. Bonds1

About (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol

(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol (PubChem CID 130820936) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol.

Molecular Properties

Compound Name(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
PubChem CID130820936
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
SMILESNc1cccc2sc(S)c(CO)c12
InChIInChI=1S/C9H9NOS2/c10-6-2-1-3-7-8(6)5(4-11)9(12)13-7/h1-3,11-12H,4,10H2
InChIKeyNBOLMIVOCHMAAU-UHFFFAOYSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-sulfanyl-1-benzothiophen-3-ol
CID 130955599
(4-amino-2-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130816502
4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131033753
2-bromo-3-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131014306
3-[(Z)-4-aminobut-2-enyl]-2-methyl-1-benzothiophen-4-amine
CID 175621691
(2-chloro-4-ethyl-1-benzothiophen-3-yl)methanol
CID 131217352
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
CID 130971294
3-chloro-2-sulfanyl-1-benzothiophen-4-ol
CID 130885344
(4-fluoro-2-methyl-1-benzothiophen-3-yl)methanol
CID 130855351
2-amino-3-(bromomethyl)-1-benzothiophene-4-thiol
CID 130805162
(3-amino-4-chloro-1-benzothiophen-2-yl)methanol
CID 131030958

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol?
The IUPAC name of (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol (CID 130820936) is (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol.
What is the SMILES notation for (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol?
The canonical SMILES for (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol is Nc1cccc2sc(S)c(CO)c12.
What is the InChIKey of (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol?
The InChIKey is NBOLMIVOCHMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c10-6-2-1-3-7-8(6)5(4-11)9(12)13-7/h1-3,11-12H,4,10H2.
What are the key properties of (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol?
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol has a molecular weight of 211.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol is sourced from PubChem (CID 130820936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).