5-butylsulfanylpentan-2-ol

C9H20OS — CID 134882302

IUPAC5-butylsulfanylpentan-2-ol
SMILESCCCCSCCCC(C)O
InChIInChI=1S/C9H20OS/c1-3-4-7-11-8-5-6-9(2)10/h9-10H,3-8H2,1-2H3
InChIKeyFMWWHZIDYGRQTB-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.68
Rot. Bonds7

About 5-butylsulfanylpentan-2-ol

5-butylsulfanylpentan-2-ol (PubChem CID 134882302) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 5-butylsulfanylpentan-2-ol.

Molecular Properties

Compound Name5-butylsulfanylpentan-2-ol
PubChem CID134882302
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name5-butylsulfanylpentan-2-ol
SMILESCCCCSCCCC(C)O
InChIInChI=1S/C9H20OS/c1-3-4-7-11-8-5-6-9(2)10/h9-10H,3-8H2,1-2H3
InChIKeyFMWWHZIDYGRQTB-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-butylsulfanylpentan-2-ol?
The IUPAC name of 5-butylsulfanylpentan-2-ol (CID 134882302) is 5-butylsulfanylpentan-2-ol.
What is the SMILES notation for 5-butylsulfanylpentan-2-ol?
The canonical SMILES for 5-butylsulfanylpentan-2-ol is CCCCSCCCC(C)O.
What is the InChIKey of 5-butylsulfanylpentan-2-ol?
The InChIKey is FMWWHZIDYGRQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-3-4-7-11-8-5-6-9(2)10/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-butylsulfanylpentan-2-ol?
5-butylsulfanylpentan-2-ol has a molecular weight of 176.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanylpentan-2-ol is sourced from PubChem (CID 134882302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).