1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine

C13H27NS — CID 65133114

IUPAC1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine
SMILESC=CCCCC(CSC(C)(C)C)NCC
InChIInChI=1S/C13H27NS/c1-6-8-9-10-12(14-7-2)11-15-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3
InChIKeyFHFGKQXCZUDDIY-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.85
Rot. Bonds8

About 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine

1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine (PubChem CID 65133114) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine
PubChem CID65133114
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine
SMILESC=CCCCC(CSC(C)(C)C)NCC
InChIInChI=1S/C13H27NS/c1-6-8-9-10-12(14-7-2)11-15-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3
InChIKeyFHFGKQXCZUDDIY-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

1-tert-butylsulfanyl-N-ethyl-6-methylheptan-2-amine
CID 83162216
1-tert-butylsulfanyl-N-propylhex-5-en-2-amine
CID 65132303
1-tert-butylsulfanyl-N-ethylpentan-2-amine
CID 64613643
1-cyclopentyl-N-ethyloct-7-en-3-amine
CID 104986890
1-tert-butylsulfanyl-N-ethylhex-5-yn-2-amine
CID 65133064
N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
CID 66087975
1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine
CID 79186178
1-tert-butylsulfanyl-N,4-diethylhexan-2-amine
CID 82922711
N-ethyl-2-methyl-2-methylsulfonylhept-6-en-3-amine
CID 104987354
N-ethyl-1-(3-fluorophenyl)sulfanylhept-6-en-2-amine
CID 66070643
1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine
CID 114200920
N-ethyltridec-1-en-5-amine
CID 104987742

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine (CID 65133114) is 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine is C=CCCCC(CSC(C)(C)C)NCC.
What is the InChIKey of 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine?
The InChIKey is FHFGKQXCZUDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-6-8-9-10-12(14-7-2)11-15-13(3,4)5/h6,12,14H,1,7-11H2,2-5H3.
What are the key properties of 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine?
1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine is sourced from PubChem (CID 65133114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).