4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)

C16H27NO8S2 — CID 174619190

IUPAC4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESC1CC1.Nc1ccc(C(=O)O)cc1.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C7H7NO2.C3H6.2C2H4O2S.C2H6O2/c8-6-3-1-5(2-4-6)7(9)10;1-2-3-1;2*3-2(4)1-5;3-1-2-4/h1-4H,8H2,(H,9,10);1-3H2;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyNMQKMVFPBOWNSM-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.11
Rot. Bonds4

About 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)

4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (PubChem CID 174619190) has the molecular formula C16H27NO8S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Name4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
PubChem CID174619190
Molecular FormulaC16H27NO8S2
Molecular Weight425.53 g/mol
Exact Mass425.12
IUPAC Name4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESC1CC1.Nc1ccc(C(=O)O)cc1.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C7H7NO2.C3H6.2C2H4O2S.C2H6O2/c8-6-3-1-5(2-4-6)7(9)10;1-2-3-1;2*3-2(4)1-5;3-1-2-4/h1-4H,8H2,(H,9,10);1-3H2;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyNMQKMVFPBOWNSM-UHFFFAOYSA-N
XLogP1.11
TPSA178.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 51.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(4-aminobenzoic acid);ethene
CID 158776608
bis(4-aminobenzoic acid);oxolane
CID 66588912
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
1-(4-aminophenyl)-2-sulfanylethanone
CID 89175546
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
bis(4-aminobenzoic acid);dihydroxy(oxo)azanium;silver;hydrate
CID 6395154
propanoic acid;terephthalic acid
CID 158352815
4-aminobenzoic acid;pyrimidine-4,5,6-triamine
CID 6713759

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The IUPAC name of 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (CID 174619190) is 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid).
What is the SMILES notation for 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The canonical SMILES for 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is C1CC1.Nc1ccc(C(=O)O)cc1.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The InChIKey is NMQKMVFPBOWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C3H6.2C2H4O2S.C2H6O2/c8-6-3-1-5(2-4-6)7(9)10;1-2-3-1;2*3-2(4)1-5;3-1-2-4/h1-4H,8H2,(H,9,10);1-3H2;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) has a molecular weight of 425.53 g/mol, XLogP of 1.11, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;cyclopropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174619190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).