N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine

C14H29NS — CID 107762877

IUPACN,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine
SMILESCCCCCSC1C(C)CC(C)CC1NC
InChIInChI=1S/C14H29NS/c1-5-6-7-8-16-14-12(3)9-11(2)10-13(14)15-4/h11-15H,5-10H2,1-4H3
InChIKeyDFWXJHMSTNQUSC-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.93
Rot. Bonds6

About N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine

N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine (PubChem CID 107762877) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine
PubChem CID107762877
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC NameN,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine
SMILESCCCCCSC1C(C)CC(C)CC1NC
InChIInChI=1S/C14H29NS/c1-5-6-7-8-16-14-12(3)9-11(2)10-13(14)15-4/h11-15H,5-10H2,1-4H3
InChIKeyDFWXJHMSTNQUSC-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.93
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 N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine?
The IUPAC name of N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine (CID 107762877) is N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine?
The canonical SMILES for N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine is CCCCCSC1C(C)CC(C)CC1NC.
What is the InChIKey of N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine?
The InChIKey is DFWXJHMSTNQUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-5-6-7-8-16-14-12(3)9-11(2)10-13(14)15-4/h11-15H,5-10H2,1-4H3.
What are the key properties of N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine?
N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine has a molecular weight of 243.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,5-trimethyl-2-pentylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 107762877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).