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

C9H20OS2 — CID 134986258

IUPAC5,5-bis(ethylsulfanyl)pentan-1-ol
SMILESCCSC(CCCCO)SCC
InChIInChI=1S/C9H20OS2/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyDEDKSJBZXCXOPI-UHFFFAOYSA-N
MW208.39 g/mol
LogP2.98
Rot. Bonds8

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

5,5-bis(ethylsulfanyl)pentan-1-ol (PubChem CID 134986258) has the molecular formula C9H20OS2 and a molecular weight of 208.39 g/mol. Its IUPAC name is 5,5-bis(ethylsulfanyl)pentan-1-ol.

Molecular Properties

Compound Name5,5-bis(ethylsulfanyl)pentan-1-ol
PubChem CID134986258
Molecular FormulaC9H20OS2
Molecular Weight208.39 g/mol
Exact Mass208.10
IUPAC Name5,5-bis(ethylsulfanyl)pentan-1-ol
SMILESCCSC(CCCCO)SCC
InChIInChI=1S/C9H20OS2/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyDEDKSJBZXCXOPI-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.39
LogP ≤ 52.98
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'}

Analyze 5,5-bis(ethylsulfanyl)pentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(ethylsulfanyl)pentan-1-ol?
The IUPAC name of 5,5-bis(ethylsulfanyl)pentan-1-ol (CID 134986258) is 5,5-bis(ethylsulfanyl)pentan-1-ol.
What is the SMILES notation for 5,5-bis(ethylsulfanyl)pentan-1-ol?
The canonical SMILES for 5,5-bis(ethylsulfanyl)pentan-1-ol is CCSC(CCCCO)SCC.
What is the InChIKey of 5,5-bis(ethylsulfanyl)pentan-1-ol?
The InChIKey is DEDKSJBZXCXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS2/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 5,5-bis(ethylsulfanyl)pentan-1-ol?
5,5-bis(ethylsulfanyl)pentan-1-ol has a molecular weight of 208.39 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(ethylsulfanyl)pentan-1-ol is sourced from PubChem (CID 134986258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).