ethane;4-(methylamino)-3-sulfanylbenzoic acid

C10H15NO2S — CID 143465349

IUPACethane;4-(methylamino)-3-sulfanylbenzoic acid
SMILESCC.CNc1ccc(C(=O)O)cc1S
InChIInChI=1S/C8H9NO2S.C2H6/c1-9-6-3-2-5(8(10)11)4-7(6)12;1-2/h2-4,9,12H,1H3,(H,10,11);1-2H3
InChIKeyMVCQZKSLEDZVCE-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.74
Rot. Bonds2

About ethane;4-(methylamino)-3-sulfanylbenzoic acid

ethane;4-(methylamino)-3-sulfanylbenzoic acid (PubChem CID 143465349) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is ethane;4-(methylamino)-3-sulfanylbenzoic acid.

Molecular Properties

Compound Nameethane;4-(methylamino)-3-sulfanylbenzoic acid
PubChem CID143465349
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Nameethane;4-(methylamino)-3-sulfanylbenzoic acid
SMILESCC.CNc1ccc(C(=O)O)cc1S
InChIInChI=1S/C8H9NO2S.C2H6/c1-9-6-3-2-5(8(10)11)4-7(6)12;1-2/h2-4,9,12H,1H3,(H,10,11);1-2H3
InChIKeyMVCQZKSLEDZVCE-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone
CID 101407119
3,4-bis(sulfanyl)benzoic acid
CID 46916122
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
3-cyano-4-(methylamino)benzoic acid
CID 131012409
3-cyclopropyl-4-(methylamino)benzoic acid
CID 176970275
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924
3-carbonofluorimidoyl-4-(methylamino)benzoic acid
CID 169241063
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
(4-carboxy-2-sulfanylphenyl)azanium chloride
CID 11217986
3,4-diacetamidobenzoic acid
CID 2735923
3-(methylamino)-4-nitrobenzoic acid
CID 22184623

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)-3-sulfanylbenzoic acid?
The IUPAC name of ethane;4-(methylamino)-3-sulfanylbenzoic acid (CID 143465349) is ethane;4-(methylamino)-3-sulfanylbenzoic acid.
What is the SMILES notation for ethane;4-(methylamino)-3-sulfanylbenzoic acid?
The canonical SMILES for ethane;4-(methylamino)-3-sulfanylbenzoic acid is CC.CNc1ccc(C(=O)O)cc1S.
What is the InChIKey of ethane;4-(methylamino)-3-sulfanylbenzoic acid?
The InChIKey is MVCQZKSLEDZVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S.C2H6/c1-9-6-3-2-5(8(10)11)4-7(6)12;1-2/h2-4,9,12H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;4-(methylamino)-3-sulfanylbenzoic acid?
ethane;4-(methylamino)-3-sulfanylbenzoic acid has a molecular weight of 213.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)-3-sulfanylbenzoic acid is sourced from PubChem (CID 143465349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).