1-propylsulfanylhexan-2-ol

C9H20OS — CID 65130132

IUPAC1-propylsulfanylhexan-2-ol
SMILESCCCCC(O)CSCCC
InChIInChI=1S/C9H20OS/c1-3-5-6-9(10)8-11-7-4-2/h9-10H,3-8H2,1-2H3
InChIKeyPEHSPHIZOABTMF-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.68
Rot. Bonds7

About 1-propylsulfanylhexan-2-ol

1-propylsulfanylhexan-2-ol (PubChem CID 65130132) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 1-propylsulfanylhexan-2-ol.

Molecular Properties

Compound Name1-propylsulfanylhexan-2-ol
PubChem CID65130132
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name1-propylsulfanylhexan-2-ol
SMILESCCCCC(O)CSCCC
InChIInChI=1S/C9H20OS/c1-3-5-6-9(10)8-11-7-4-2/h9-10H,3-8H2,1-2H3
InChIKeyPEHSPHIZOABTMF-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 1-propylsulfanylhexan-2-ol?
The IUPAC name of 1-propylsulfanylhexan-2-ol (CID 65130132) is 1-propylsulfanylhexan-2-ol.
What is the SMILES notation for 1-propylsulfanylhexan-2-ol?
The canonical SMILES for 1-propylsulfanylhexan-2-ol is CCCCC(O)CSCCC.
What is the InChIKey of 1-propylsulfanylhexan-2-ol?
The InChIKey is PEHSPHIZOABTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-3-5-6-9(10)8-11-7-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-propylsulfanylhexan-2-ol?
1-propylsulfanylhexan-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 1-propylsulfanylhexan-2-ol is sourced from PubChem (CID 65130132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).