2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol

C18H22O2S2 — CID 59467555

IUPAC2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
SMILESCC(O)(CSc1ccccc1)C(C)(O)CSc1ccccc1
InChIInChI=1S/C18H22O2S2/c1-17(19,13-21-15-9-5-3-6-10-15)18(2,20)14-22-16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3
InChIKeyAGQZCVHOBLAFHZ-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.07
Rot. Bonds7

About 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol

2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol (PubChem CID 59467555) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
PubChem CID59467555
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
SMILESCC(O)(CSc1ccccc1)C(C)(O)CSc1ccccc1
InChIInChI=1S/C18H22O2S2/c1-17(19,13-21-15-9-5-3-6-10-15)18(2,20)14-22-16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3
InChIKeyAGQZCVHOBLAFHZ-UHFFFAOYSA-N
XLogP4.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol?
The IUPAC name of 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol (CID 59467555) is 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol.
What is the SMILES notation for 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol?
The canonical SMILES for 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol is CC(O)(CSc1ccccc1)C(C)(O)CSc1ccccc1.
What is the InChIKey of 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol?
The InChIKey is AGQZCVHOBLAFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-17(19,13-21-15-9-5-3-6-10-15)18(2,20)14-22-16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3.
What are the key properties of 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol?
2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol has a molecular weight of 334.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 59467555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).