1-propylsulfanylnonane

C12H26S — CID 524806

IUPAC1-propylsulfanylnonane
SMILESCCCCCCCCCSCCC
InChIInChI=1S/C12H26S/c1-3-5-6-7-8-9-10-12-13-11-4-2/h3-12H2,1-2H3
InChIKeyAQAOPNMAEGBYHI-UHFFFAOYSA-N
MW202.41 g/mol
LogP4.88
Rot. Bonds10

About 1-propylsulfanylnonane

1-propylsulfanylnonane (PubChem CID 524806) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is 1-propylsulfanylnonane.

Molecular Properties

Compound Name1-propylsulfanylnonane
PubChem CID524806
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name1-propylsulfanylnonane
SMILESCCCCCCCCCSCCC
InChIInChI=1S/C12H26S/c1-3-5-6-7-8-9-10-12-13-11-4-2/h3-12H2,1-2H3
InChIKeyAQAOPNMAEGBYHI-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-propylsulfanylnonane?
The IUPAC name of 1-propylsulfanylnonane (CID 524806) is 1-propylsulfanylnonane.
What is the SMILES notation for 1-propylsulfanylnonane?
The canonical SMILES for 1-propylsulfanylnonane is CCCCCCCCCSCCC.
What is the InChIKey of 1-propylsulfanylnonane?
The InChIKey is AQAOPNMAEGBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S/c1-3-5-6-7-8-9-10-12-13-11-4-2/h3-12H2,1-2H3.
What are the key properties of 1-propylsulfanylnonane?
1-propylsulfanylnonane has a molecular weight of 202.41 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylnonane is sourced from PubChem (CID 524806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).