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

C13H27NS — CID 167623185

IUPACN-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C13H27NS/c1-10(2)11(14-12(3,4)5)9-15-13(6,7)8/h11,14H,1,9H2,2-8H3
InChIKeyMSNORYBZSGPFRS-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.85
Rot. Bonds4

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

N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine (PubChem CID 167623185) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound NameN-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine
PubChem CID167623185
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C13H27NS/c1-10(2)11(14-12(3,4)5)9-15-13(6,7)8/h11,14H,1,9H2,2-8H3
InChIKeyMSNORYBZSGPFRS-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': '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
N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
CID 79179493
(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
(3S)-2-methyl-5-methylsulfanyl-N-prop-1-en-2-ylpent-1-en-3-amine
CID 88942821
(3S)-N-methyl-4-methylidene-1-methylsulfanylhepta-5,6-dien-3-amine
CID 88985534

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine?
The IUPAC name of N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine (CID 167623185) is N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine?
The canonical SMILES for N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine is C=C(C)C(CSC(C)(C)C)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine?
The InChIKey is MSNORYBZSGPFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-10(2)11(14-12(3,4)5)9-15-13(6,7)8/h11,14H,1,9H2,2-8H3.
What are the key properties of N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine?
N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-tert-butylsulfanyl-3-methylbut-3-en-2-amine is sourced from PubChem (CID 167623185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).