N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine

C9H19NS — CID 79179493

IUPACN,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)C)NC
InChIInChI=1S/C9H19NS/c1-7(2)9(10-5)6-11-8(3)4/h8-10H,1,6H2,2-5H3
InChIKeyRGBZRAXSSVJKJS-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.29
Rot. Bonds5

About N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine

N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine (PubChem CID 79179493) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
PubChem CID79179493
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSC(C)C)NC
InChIInChI=1S/C9H19NS/c1-7(2)9(10-5)6-11-8(3)4/h8-10H,1,6H2,2-5H3
InChIKeyRGBZRAXSSVJKJS-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.29
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
1-Ethylsulfanyl-3-methylbut-3-en-2-amine
CID 79177954
(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
(3S)-2-methyl-5-methylsulfanyl-N-prop-1-en-2-ylpent-1-en-3-amine
CID 88942821

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine?
The IUPAC name of N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine (CID 79179493) is N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine.
What is the SMILES notation for N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine?
The canonical SMILES for N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine is C=C(C)C(CSC(C)C)NC.
What is the InChIKey of N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine?
The InChIKey is RGBZRAXSSVJKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7(2)9(10-5)6-11-8(3)4/h8-10H,1,6H2,2-5H3.
What are the key properties of N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine?
N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine has a molecular weight of 173.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-propan-2-ylsulfanylbut-3-en-2-amine is sourced from PubChem (CID 79179493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).