3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine

C11H23NS — CID 79179695

IUPAC3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)C)NCCC
InChIInChI=1S/C11H23NS/c1-6-7-12-11(9(2)3)8-13-10(4)5/h10-12H,2,6-8H2,1,3-5H3
InChIKeyYTBMESYYAFFPQZ-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.07
Rot. Bonds7

About 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine

3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine (PubChem CID 79179695) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine
PubChem CID79179695
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)C)NCCC
InChIInChI=1S/C11H23NS/c1-6-7-12-11(9(2)3)8-13-10(4)5/h10-12H,2,6-8H2,1,3-5H3
InChIKeyYTBMESYYAFFPQZ-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine?
The IUPAC name of 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine (CID 79179695) is 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine is C=C(C)C(CSC(C)C)NCCC.
What is the InChIKey of 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine?
The InChIKey is YTBMESYYAFFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-6-7-12-11(9(2)3)8-13-10(4)5/h10-12H,2,6-8H2,1,3-5H3.
What are the key properties of 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine?
3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine has a molecular weight of 201.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-ylsulfanyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 79179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).