1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol

C19H24OS4 — CID 23070529

IUPAC1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol
SMILESOC(CSCCSc1ccccc1)CSCCSc1ccccc1
InChIInChI=1S/C19H24OS4/c20-17(15-21-11-13-23-18-7-3-1-4-8-18)16-22-12-14-24-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2
InChIKeyQKUGNEYVFIGYKS-UHFFFAOYSA-N
MW396.67 g/mol
LogP5.40
Rot. Bonds12

About 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol

1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol (PubChem CID 23070529) has the molecular formula C19H24OS4 and a molecular weight of 396.67 g/mol. Its IUPAC name is 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol
PubChem CID23070529
Molecular FormulaC19H24OS4
Molecular Weight396.67 g/mol
Exact Mass396.07
IUPAC Name1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol
SMILESOC(CSCCSc1ccccc1)CSCCSc1ccccc1
InChIInChI=1S/C19H24OS4/c20-17(15-21-11-13-23-18-7-3-1-4-8-18)16-22-12-14-24-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2
InChIKeyQKUGNEYVFIGYKS-UHFFFAOYSA-N
XLogP5.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol?
The IUPAC name of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol (CID 23070529) is 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol?
The canonical SMILES for 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol is OC(CSCCSc1ccccc1)CSCCSc1ccccc1.
What is the InChIKey of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol?
The InChIKey is QKUGNEYVFIGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS4/c20-17(15-21-11-13-23-18-7-3-1-4-8-18)16-22-12-14-24-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2.
What are the key properties of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol?
1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol has a molecular weight of 396.67 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-ol is sourced from PubChem (CID 23070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).