3-aminobenzenethiol;methanol

C7H11NOS — CID 145250249

IUPAC3-aminobenzenethiol;methanol
SMILESCO.Nc1cccc(S)c1
InChIInChI=1S/C6H7NS.CH4O/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H,7H2;2H,1H3
InChIKeyXHDFFVCSXXOTQT-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.17
Rot. Bonds

About 3-aminobenzenethiol;methanol

3-aminobenzenethiol;methanol (PubChem CID 145250249) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-aminobenzenethiol;methanol.

Molecular Properties

Compound Name3-aminobenzenethiol;methanol
PubChem CID145250249
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name3-aminobenzenethiol;methanol
SMILESCO.Nc1cccc(S)c1
InChIInChI=1S/C6H7NS.CH4O/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H,7H2;2H,1H3
InChIKeyXHDFFVCSXXOTQT-UHFFFAOYSA-N
XLogP1.17
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diamine
CID 7935
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
aniline;methanol
CID 140536335
benzene-1,3-diamine;hydron;dichloride
CID 74764421
3-methylaniline
CID 7934
3-aminophenol;benzene-1,3-diol;ethane
CID 142022536
benzene-1,3-diamine;perchloric acid
CID 71405376
3-phosphanylaniline;hydrate
CID 172853905
3-methylaniline chloride
CID 23334103
3-[(3-aminophenyl)disulfanyl]aniline
CID 11172703

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenethiol;methanol?
The IUPAC name of 3-aminobenzenethiol;methanol (CID 145250249) is 3-aminobenzenethiol;methanol.
What is the SMILES notation for 3-aminobenzenethiol;methanol?
The canonical SMILES for 3-aminobenzenethiol;methanol is CO.Nc1cccc(S)c1.
What is the InChIKey of 3-aminobenzenethiol;methanol?
The InChIKey is XHDFFVCSXXOTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS.CH4O/c7-5-2-1-3-6(8)4-5;1-2/h1-4,8H,7H2;2H,1H3.
What are the key properties of 3-aminobenzenethiol;methanol?
3-aminobenzenethiol;methanol has a molecular weight of 157.24 g/mol, XLogP of 1.17, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenethiol;methanol is sourced from PubChem (CID 145250249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).