N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine

C9H19NS — CID 102640448

IUPACN,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
SMILESC=CC(C)(CCSC)CNC
InChIInChI=1S/C9H19NS/c1-5-9(2,8-10-3)6-7-11-4/h5,10H,1,6-8H2,2-4H3
InChIKeyZHQAJNLSRWRIMH-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.15
Rot. Bonds6

About N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine

N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine (PubChem CID 102640448) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
PubChem CID102640448
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine
SMILESC=CC(C)(CCSC)CNC
InChIInChI=1S/C9H19NS/c1-5-9(2,8-10-3)6-7-11-4/h5,10H,1,6-8H2,2-4H3
InChIKeyZHQAJNLSRWRIMH-UHFFFAOYSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.15
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

N,2-dimethyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640526
N-ethyl-2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640695
2-methyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102640861
2-methyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]but-3-en-1-amine
CID 102641524
2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
N-[(2-methyl-3H-thiophen-2-yl)methyl]ethanamine
CID 57261495
N-(3-methylsulfanylpropyl)pent-4-en-1-amine
CID 64315148
3-ethenylsulfanyl-2-ethyl-N-methylbut-3-en-1-amine
CID 123829902
2-(2,3-dihydrothiophen-2-yl)-N,2-dimethylpropan-1-amine
CID 155439741
N-methyl-4-[(Z)-prop-1-enyl]sulfanylhexa-4,5-dien-1-amine
CID 167244832
2-(3-Methylpent-1-en-3-yl)-1,3-thiazolidine
CID 14510630
5-Methyl-2-(3-methylpent-1-en-3-yl)-1,3-thiazolidine
CID 14510644

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine (CID 102640448) is N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine is C=CC(C)(CCSC)CNC.
What is the InChIKey of N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine?
The InChIKey is ZHQAJNLSRWRIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-5-9(2,8-10-3)6-7-11-4/h5,10H,1,6-8H2,2-4H3.
What are the key properties of N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine?
N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-(2-methylsulfanylethyl)but-3-en-1-amine is sourced from PubChem (CID 102640448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).