1,4-bis(benzylsulfanyl)butane-2,3-diol

C18H22O2S2 — CID 85266337

IUPAC1,4-bis(benzylsulfanyl)butane-2,3-diol
SMILESOC(CSCc1ccccc1)C(O)CSCc1ccccc1
InChIInChI=1S/C18H22O2S2/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
InChIKeyURQMIGKXDWWLQH-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.58
Rot. Bonds9

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

1,4-bis(benzylsulfanyl)butane-2,3-diol (PubChem CID 85266337) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1,4-bis(benzylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name1,4-bis(benzylsulfanyl)butane-2,3-diol
PubChem CID85266337
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name1,4-bis(benzylsulfanyl)butane-2,3-diol
SMILESOC(CSCc1ccccc1)C(O)CSCc1ccccc1
InChIInChI=1S/C18H22O2S2/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2
InChIKeyURQMIGKXDWWLQH-UHFFFAOYSA-N
XLogP3.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzylsulfanyl)butane-2,3-diol?
The IUPAC name of 1,4-bis(benzylsulfanyl)butane-2,3-diol (CID 85266337) is 1,4-bis(benzylsulfanyl)butane-2,3-diol.
What is the SMILES notation for 1,4-bis(benzylsulfanyl)butane-2,3-diol?
The canonical SMILES for 1,4-bis(benzylsulfanyl)butane-2,3-diol is OC(CSCc1ccccc1)C(O)CSCc1ccccc1.
What is the InChIKey of 1,4-bis(benzylsulfanyl)butane-2,3-diol?
The InChIKey is URQMIGKXDWWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S2/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2.
What are the key properties of 1,4-bis(benzylsulfanyl)butane-2,3-diol?
1,4-bis(benzylsulfanyl)butane-2,3-diol has a molecular weight of 334.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 85266337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).