bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol

C23H32O6S2 — CID 87494521

IUPACbis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
SMILESCC(O)CO.O=C(O)CCC(S)c1ccccc1.O=C(O)CCC(S)c1ccccc1
InChIInChI=1S/2C10H12O2S.C3H8O2/c2*11-10(12)7-6-9(13)8-4-2-1-3-5-8;1-3(5)2-4/h2*1-5,9,13H,6-7H2,(H,11,12);3-5H,2H2,1H3
InChIKeyWDBGIZFUNGQWJU-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.40
Rot. Bonds9

About bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol

bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol (PubChem CID 87494521) has the molecular formula C23H32O6S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
PubChem CID87494521
Molecular FormulaC23H32O6S2
Molecular Weight468.64 g/mol
Exact Mass468.16
IUPAC Namebis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
SMILESCC(O)CO.O=C(O)CCC(S)c1ccccc1.O=C(O)CCC(S)c1ccccc1
InChIInChI=1S/2C10H12O2S.C3H8O2/c2*11-10(12)7-6-9(13)8-4-2-1-3-5-8;1-3(5)2-4/h2*1-5,9,13H,6-7H2,(H,11,12);3-5H,2H2,1H3
InChIKeyWDBGIZFUNGQWJU-UHFFFAOYSA-N
XLogP4.40
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
4-[4-(diethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57307281
2-(2-phenyl-2-sulfanylethoxy)pentanedioic acid
CID 22460501
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
CID 139089580
4-hydroxy-N-(2-hydroxy-1-phenylethyl)pentanamide
CID 79203204
4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373
butanoic acid;1-phenylpropane-1,2,3-triol
CID 174886420
(4R)-1-phenylpentane-1,4-diol
CID 13204353
1-(4-phenyl-4-sulfanylbutanoyl)oxyoctyl 4-phenyl-4-sulfanylbutanoate
CID 91609258
butane-1,3-diol;bis(4-sulfanylpentanoic acid)
CID 87924674
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337

Frequently Asked Questions

What is the IUPAC name of bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol?
The IUPAC name of bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol (CID 87494521) is bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol.
What is the SMILES notation for bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol?
The canonical SMILES for bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol is CC(O)CO.O=C(O)CCC(S)c1ccccc1.O=C(O)CCC(S)c1ccccc1.
What is the InChIKey of bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol?
The InChIKey is WDBGIZFUNGQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O2S.C3H8O2/c2*11-10(12)7-6-9(13)8-4-2-1-3-5-8;1-3(5)2-4/h2*1-5,9,13H,6-7H2,(H,11,12);3-5H,2H2,1H3.
What are the key properties of bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol?
bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol has a molecular weight of 468.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol is sourced from PubChem (CID 87494521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).