2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine

C15H31NS — CID 64610271

IUPAC2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine
SMILESCCCCSC1CC(C)(C)CCC1NCCC
InChIInChI=1S/C15H31NS/c1-5-7-11-17-14-12-15(3,4)9-8-13(14)16-10-6-2/h13-14,16H,5-12H2,1-4H3
InChIKeyMJJOPYFMPWBDLP-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.47
Rot. Bonds7

About 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine

2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine (PubChem CID 64610271) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine
PubChem CID64610271
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine
SMILESCCCCSC1CC(C)(C)CCC1NCCC
InChIInChI=1S/C15H31NS/c1-5-7-11-17-14-12-15(3,4)9-8-13(14)16-10-6-2/h13-14,16H,5-12H2,1-4H3
InChIKeyMJJOPYFMPWBDLP-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.47
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 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
The IUPAC name of 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine (CID 64610271) is 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine is CCCCSC1CC(C)(C)CCC1NCCC.
What is the InChIKey of 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
The InChIKey is MJJOPYFMPWBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-5-7-11-17-14-12-15(3,4)9-8-13(14)16-10-6-2/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine?
2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine has a molecular weight of 257.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4,4-dimethyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64610271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).