5,5-bis(methylsulfanyl)pentan-1-ol

C7H16OS2 — CID 130124794

IUPAC5,5-bis(methylsulfanyl)pentan-1-ol
SMILESCSC(CCCCO)SC
InChIInChI=1S/C7H16OS2/c1-9-7(10-2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
InChIKeyVVQWXEAYNVUXFD-UHFFFAOYSA-N
MW180.34 g/mol
LogP2.20
Rot. Bonds6

About 5,5-bis(methylsulfanyl)pentan-1-ol

5,5-bis(methylsulfanyl)pentan-1-ol (PubChem CID 130124794) has the molecular formula C7H16OS2 and a molecular weight of 180.34 g/mol. Its IUPAC name is 5,5-bis(methylsulfanyl)pentan-1-ol.

Molecular Properties

Compound Name5,5-bis(methylsulfanyl)pentan-1-ol
PubChem CID130124794
Molecular FormulaC7H16OS2
Molecular Weight180.34 g/mol
Exact Mass180.06
IUPAC Name5,5-bis(methylsulfanyl)pentan-1-ol
SMILESCSC(CCCCO)SC
InChIInChI=1S/C7H16OS2/c1-9-7(10-2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
InChIKeyVVQWXEAYNVUXFD-UHFFFAOYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(methylsulfanyl)pentan-1-ol?
The IUPAC name of 5,5-bis(methylsulfanyl)pentan-1-ol (CID 130124794) is 5,5-bis(methylsulfanyl)pentan-1-ol.
What is the SMILES notation for 5,5-bis(methylsulfanyl)pentan-1-ol?
The canonical SMILES for 5,5-bis(methylsulfanyl)pentan-1-ol is CSC(CCCCO)SC.
What is the InChIKey of 5,5-bis(methylsulfanyl)pentan-1-ol?
The InChIKey is VVQWXEAYNVUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS2/c1-9-7(10-2)5-3-4-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 5,5-bis(methylsulfanyl)pentan-1-ol?
5,5-bis(methylsulfanyl)pentan-1-ol has a molecular weight of 180.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(methylsulfanyl)pentan-1-ol is sourced from PubChem (CID 130124794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).