1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine

C16H31NS — CID 66036862

IUPAC1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine
SMILESC=C(CC)CC(CSC1CCCCC1)NCCC
InChIInChI=1S/C16H31NS/c1-4-11-17-15(12-14(3)5-2)13-18-16-9-7-6-8-10-16/h15-17H,3-13H2,1-2H3
InChIKeyVAJFPEATJXKUJU-UHFFFAOYSA-N
MW269.50 g/mol
LogP4.78
Rot. Bonds9

About 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine

1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine (PubChem CID 66036862) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine
PubChem CID66036862
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine
SMILESC=C(CC)CC(CSC1CCCCC1)NCCC
InChIInChI=1S/C16H31NS/c1-4-11-17-15(12-14(3)5-2)13-18-16-9-7-6-8-10-16/h15-17H,3-13H2,1-2H3
InChIKeyVAJFPEATJXKUJU-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine?
The IUPAC name of 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine (CID 66036862) is 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine.
What is the SMILES notation for 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine?
The canonical SMILES for 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine is C=C(CC)CC(CSC1CCCCC1)NCCC.
What is the InChIKey of 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine?
The InChIKey is VAJFPEATJXKUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-4-11-17-15(12-14(3)5-2)13-18-16-9-7-6-8-10-16/h15-17H,3-13H2,1-2H3.
What are the key properties of 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine?
1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine has a molecular weight of 269.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-4-methylidene-N-propylhexan-2-amine is sourced from PubChem (CID 66036862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).