1-(4-methylpentylsulfanyl)propan-2-amine

C9H21NS — CID 83158887

IUPAC1-(4-methylpentylsulfanyl)propan-2-amine
SMILESCC(C)CCCSCC(C)N
InChIInChI=1S/C9H21NS/c1-8(2)5-4-6-11-7-9(3)10/h8-9H,4-7,10H2,1-3H3
InChIKeyJGWWPJRVMPZYLQ-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.50
Rot. Bonds6

About 1-(4-methylpentylsulfanyl)propan-2-amine

1-(4-methylpentylsulfanyl)propan-2-amine (PubChem CID 83158887) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-(4-methylpentylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methylpentylsulfanyl)propan-2-amine
PubChem CID83158887
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-(4-methylpentylsulfanyl)propan-2-amine
SMILESCC(C)CCCSCC(C)N
InChIInChI=1S/C9H21NS/c1-8(2)5-4-6-11-7-9(3)10/h8-9H,4-7,10H2,1-3H3
InChIKeyJGWWPJRVMPZYLQ-UHFFFAOYSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.50
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-(4-methylpentylsulfanyl)propan-2-amine?
The IUPAC name of 1-(4-methylpentylsulfanyl)propan-2-amine (CID 83158887) is 1-(4-methylpentylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(4-methylpentylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(4-methylpentylsulfanyl)propan-2-amine is CC(C)CCCSCC(C)N.
What is the InChIKey of 1-(4-methylpentylsulfanyl)propan-2-amine?
The InChIKey is JGWWPJRVMPZYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-8(2)5-4-6-11-7-9(3)10/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-(4-methylpentylsulfanyl)propan-2-amine?
1-(4-methylpentylsulfanyl)propan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentylsulfanyl)propan-2-amine is sourced from PubChem (CID 83158887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).