1,3-bis(methylsulfanyl)propan-1-ol

C5H12OS2 — CID 12644185

IUPAC1,3-bis(methylsulfanyl)propan-1-ol
SMILESCSCCC(O)SC
InChIInChI=1S/C5H12OS2/c1-7-4-3-5(6)8-2/h5-6H,3-4H2,1-2H3
InChIKeyYVDVWADTVZAKRV-UHFFFAOYSA-N
MW152.28 g/mol
LogP1.42
Rot. Bonds4

About 1,3-bis(methylsulfanyl)propan-1-ol

1,3-bis(methylsulfanyl)propan-1-ol (PubChem CID 12644185) has the molecular formula C5H12OS2 and a molecular weight of 152.28 g/mol. Its IUPAC name is 1,3-bis(methylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name1,3-bis(methylsulfanyl)propan-1-ol
PubChem CID12644185
Molecular FormulaC5H12OS2
Molecular Weight152.28 g/mol
Exact Mass152.03
IUPAC Name1,3-bis(methylsulfanyl)propan-1-ol
SMILESCSCCC(O)SC
InChIInChI=1S/C5H12OS2/c1-7-4-3-5(6)8-2/h5-6H,3-4H2,1-2H3
InChIKeyYVDVWADTVZAKRV-UHFFFAOYSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methylsulfanyl)propan-1-ol?
The IUPAC name of 1,3-bis(methylsulfanyl)propan-1-ol (CID 12644185) is 1,3-bis(methylsulfanyl)propan-1-ol.
What is the SMILES notation for 1,3-bis(methylsulfanyl)propan-1-ol?
The canonical SMILES for 1,3-bis(methylsulfanyl)propan-1-ol is CSCCC(O)SC.
What is the InChIKey of 1,3-bis(methylsulfanyl)propan-1-ol?
The InChIKey is YVDVWADTVZAKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS2/c1-7-4-3-5(6)8-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-bis(methylsulfanyl)propan-1-ol?
1,3-bis(methylsulfanyl)propan-1-ol has a molecular weight of 152.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methylsulfanyl)propan-1-ol is sourced from PubChem (CID 12644185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).