1-propylsulfanylcyclohexan-1-amine

C9H19NS — CID 68740722

IUPAC1-propylsulfanylcyclohexan-1-amine
SMILESCCCSC1(N)CCCCC1
InChIInChI=1S/C9H19NS/c1-2-8-11-9(10)6-4-3-5-7-9/h2-8,10H2,1H3
InChIKeyHWPHFDCWFBTLJN-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.75
Rot. Bonds3

About 1-propylsulfanylcyclohexan-1-amine

1-propylsulfanylcyclohexan-1-amine (PubChem CID 68740722) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 1-propylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound Name1-propylsulfanylcyclohexan-1-amine
PubChem CID68740722
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name1-propylsulfanylcyclohexan-1-amine
SMILESCCCSC1(N)CCCCC1
InChIInChI=1S/C9H19NS/c1-2-8-11-9(10)6-4-3-5-7-9/h2-8,10H2,1H3
InChIKeyHWPHFDCWFBTLJN-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanylcyclohexan-1-amine?
The IUPAC name of 1-propylsulfanylcyclohexan-1-amine (CID 68740722) is 1-propylsulfanylcyclohexan-1-amine.
What is the SMILES notation for 1-propylsulfanylcyclohexan-1-amine?
The canonical SMILES for 1-propylsulfanylcyclohexan-1-amine is CCCSC1(N)CCCCC1.
What is the InChIKey of 1-propylsulfanylcyclohexan-1-amine?
The InChIKey is HWPHFDCWFBTLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-2-8-11-9(10)6-4-3-5-7-9/h2-8,10H2,1H3.
What are the key properties of 1-propylsulfanylcyclohexan-1-amine?
1-propylsulfanylcyclohexan-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 68740722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).