(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol

C18H22O2S4 — CID 14063917

IUPAC(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol
SMILESCc1ccc(SSC[C@H](O)[C@@H](O)CSSc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O2S4/c1-13-3-7-15(8-4-13)23-21-11-17(19)18(20)12-22-24-16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyFMZZGVNNDQNDED-ROUUACIJSA-N
MW398.64 g/mol
LogP5.21
Rot. Bonds9

About (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol

(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol (PubChem CID 14063917) has the molecular formula C18H22O2S4 and a molecular weight of 398.64 g/mol. Its IUPAC name is (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol.

Molecular Properties

Compound Name(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol
PubChem CID14063917
Molecular FormulaC18H22O2S4
Molecular Weight398.64 g/mol
Exact Mass398.05
IUPAC Name(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol
SMILESCc1ccc(SSC[C@H](O)[C@@H](O)CSSc2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O2S4/c1-13-3-7-15(8-4-13)23-21-11-17(19)18(20)12-22-24-16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyFMZZGVNNDQNDED-ROUUACIJSA-N
XLogP5.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol 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

(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
CID 11401570
1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
1-(3,5-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66064590
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
4-ethyl-1-(4-methylphenyl)sulfanylhexan-2-ol
CID 82920228
ethane;methanol;1,4-xylene
CID 171074418
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 88796179
2-(4-methylphenyl)sulfanyl-1-thiophen-3-ylethanol
CID 66065568
ethanol;methanol;1,4-xylene
CID 70196397
1-cyclopropyl-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066361
1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-ol
CID 60722243

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol?
The IUPAC name of (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol (CID 14063917) is (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol.
What is the SMILES notation for (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol?
The canonical SMILES for (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol is Cc1ccc(SSC[C@H](O)[C@@H](O)CSSc2ccc(C)cc2)cc1.
What is the InChIKey of (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol?
The InChIKey is FMZZGVNNDQNDED-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22O2S4/c1-13-3-7-15(8-4-13)23-21-11-17(19)18(20)12-22-24-16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol?
(2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol has a molecular weight of 398.64 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,4-bis[(4-methylphenyl)disulfanyl]butane-2,3-diol is sourced from PubChem (CID 14063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).