[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid

C12H14O4S3 — CID 175202185

IUPAC[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid
SMILESO=C(OCC(O)CO)c1ccc(CSC(=S)S)cc1
InChIInChI=1S/C12H14O4S3/c13-5-10(14)6-16-11(15)9-3-1-8(2-4-9)7-19-12(17)18/h1-4,10,13-14H,5-7H2,(H,17,18)
InChIKeySUKVNRHSDOVPQZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.64
Rot. Bonds6

About [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid

[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid (PubChem CID 175202185) has the molecular formula C12H14O4S3 and a molecular weight of 318.44 g/mol. Its IUPAC name is [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid.

Molecular Properties

Compound Name[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid
PubChem CID175202185
Molecular FormulaC12H14O4S3
Molecular Weight318.44 g/mol
Exact Mass318.01
IUPAC Name[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid
SMILESO=C(OCC(O)CO)c1ccc(CSC(=S)S)cc1
InChIInChI=1S/C12H14O4S3/c13-5-10(14)6-16-11(15)9-3-1-8(2-4-9)7-19-12(17)18/h1-4,10,13-14H,5-7H2,(H,17,18)
InChIKeySUKVNRHSDOVPQZ-UHFFFAOYSA-N
XLogP1.64
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
CID 87163804
2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
CID 118915907
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid?
The IUPAC name of [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid (CID 175202185) is [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid.
What is the SMILES notation for [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid?
The canonical SMILES for [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid is O=C(OCC(O)CO)c1ccc(CSC(=S)S)cc1.
What is the InChIKey of [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid?
The InChIKey is SUKVNRHSDOVPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S3/c13-5-10(14)6-16-11(15)9-3-1-8(2-4-9)7-19-12(17)18/h1-4,10,13-14H,5-7H2,(H,17,18).
What are the key properties of [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid?
[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid has a molecular weight of 318.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid is sourced from PubChem (CID 175202185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).