1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine

C11H23NS — CID 79180262

IUPAC1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)(C)C)NCC
InChIInChI=1S/C11H23NS/c1-7-12-10(9(2)3)8-13-11(4,5)6/h10,12H,2,7-8H2,1,3-6H3
InChIKeyCMDSVJCYTKHICL-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.07
Rot. Bonds5

About 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine

1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine (PubChem CID 79180262) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine
PubChem CID79180262
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)(C)C)NCC
InChIInChI=1S/C11H23NS/c1-7-12-10(9(2)3)8-13-11(4,5)6/h10,12H,2,7-8H2,1,3-6H3
InChIKeyCMDSVJCYTKHICL-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(fluoromethyl)-N-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88534300
(3S)-N-(fluoromethyl)-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 90047894
2,2-Dimethyl-4-prop-1-en-2-yl-1,3-thiazolidine
CID 13948587
N-(2-ethylsulfanylethyl)-2-methylprop-2-en-1-amine
CID 60061029
2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63967567
(2R)-N-(2,3-dihydrothiophen-3-ylmethyl)butan-2-amine
CID 66612967
N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
CID 79179493
(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine
CID 87280201
(3S)-N,2-dimethyl-5-methylsulfanylpent-1-en-3-amine
CID 87501099
(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134
(3S)-N-methyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 88543586
N-ethyl-5-methylsulfanylpent-1-en-3-amine
CID 88563800

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine (CID 79180262) is 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine is C=C(C)C(CSC(C)(C)C)NCC.
What is the InChIKey of 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
The InChIKey is CMDSVJCYTKHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-7-12-10(9(2)3)8-13-11(4,5)6/h10,12H,2,7-8H2,1,3-6H3.
What are the key properties of 1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine?
1-tert-butylsulfanyl-N-ethyl-3-methylbut-3-en-2-amine has a molecular weight of 201.38 g/mol, XLogP of 3.07, 5 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-3-methylbut-3-en-2-amine is sourced from PubChem (CID 79180262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).