1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine

C15H33NS — CID 114200920

IUPAC1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine
SMILESCCNC(CSC(C)(C)C)CC(C)CC(C)C
InChIInChI=1S/C15H33NS/c1-8-16-14(11-17-15(5,6)7)10-13(4)9-12(2)3/h12-14,16H,8-11H2,1-7H3
InChIKeyPYDNKBBXIZBKQH-UHFFFAOYSA-N
MW259.50 g/mol
LogP4.57
Rot. Bonds8

About 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine

1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine (PubChem CID 114200920) has the molecular formula C15H33NS and a molecular weight of 259.50 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine
PubChem CID114200920
Molecular FormulaC15H33NS
Molecular Weight259.50 g/mol
Exact Mass259.23
IUPAC Name1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine
SMILESCCNC(CSC(C)(C)C)CC(C)CC(C)C
InChIInChI=1S/C15H33NS/c1-8-16-14(11-17-15(5,6)7)10-13(4)9-12(2)3/h12-14,16H,8-11H2,1-7H3
InChIKeyPYDNKBBXIZBKQH-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfanyl-N,4-diethylhexan-2-amine
CID 82922711
1-tert-butylsulfanyl-N-ethyl-6-methylheptan-2-amine
CID 83162216
1-tert-butylsulfanyl-N-ethylpentan-2-amine
CID 64613643
1-tert-butylsulfanyl-N-ethyl-4-methylpent-4-en-2-amine
CID 79186178
1-tert-butylsulfanyl-N-ethylhex-5-yn-2-amine
CID 65133064
1-tert-butylsulfanyl-N-ethylhept-6-en-2-amine
CID 65133114
N-ethyl-2,5,7-trimethyl-2-methylsulfonyloctan-3-amine
CID 114201731
1-(4-tert-butylphenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 65133115
N-(1-tert-butylsulfanylpropan-2-yl)-4-methylpentan-2-amine
CID 115895379
N-ethyl-1-(2-methoxyethoxy)-4,6-dimethylheptan-2-amine
CID 114201763
N-ethyl-2,7,7-trimethyloctan-4-amine
CID 62601319
1-(3-bromo-5-fluorophenyl)-3-tert-butylsulfanyl-N-ethylpropan-2-amine
CID 79709297

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine (CID 114200920) is 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine is CCNC(CSC(C)(C)C)CC(C)CC(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine?
The InChIKey is PYDNKBBXIZBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NS/c1-8-16-14(11-17-15(5,6)7)10-13(4)9-12(2)3/h12-14,16H,8-11H2,1-7H3.
What are the key properties of 1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine?
1-tert-butylsulfanyl-N-ethyl-4,6-dimethylheptan-2-amine has a molecular weight of 259.50 g/mol, XLogP of 4.57, 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-ethyl-4,6-dimethylheptan-2-amine is sourced from PubChem (CID 114200920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).