4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine

C13H27NS — CID 66039240

IUPAC4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine
SMILESC=C(CC)CC(CSCCC)NCCC
InChIInChI=1S/C13H27NS/c1-5-8-14-13(10-12(4)7-3)11-15-9-6-2/h13-14H,4-11H2,1-3H3
InChIKeyXIJNOPVVWXUDGS-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.85
Rot. Bonds10

About 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine

4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine (PubChem CID 66039240) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine.

Molecular Properties

Compound Name4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine
PubChem CID66039240
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine
SMILESC=C(CC)CC(CSCCC)NCCC
InChIInChI=1S/C13H27NS/c1-5-8-14-13(10-12(4)7-3)11-15-9-6-2/h13-14H,4-11H2,1-3H3
InChIKeyXIJNOPVVWXUDGS-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine?
The IUPAC name of 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine (CID 66039240) is 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine.
What is the SMILES notation for 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine?
The canonical SMILES for 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine is C=C(CC)CC(CSCCC)NCCC.
What is the InChIKey of 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine?
The InChIKey is XIJNOPVVWXUDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-5-8-14-13(10-12(4)7-3)11-15-9-6-2/h13-14H,4-11H2,1-3H3.
What are the key properties of 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine?
4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine is sourced from PubChem (CID 66039240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).