N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine

C9H18ClNS — CID 106438115

IUPACN-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-4-9(7-12-3)11-6-8(2)5-10/h5,9,11H,4,6-7H2,1-3H3
InChIKeyROPWVBDMFNHBJR-UHFFFAOYSA-N
MW207.77 g/mol
LogP2.86
Rot. Bonds6

About N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine

N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine (PubChem CID 106438115) has the molecular formula C9H18ClNS and a molecular weight of 207.77 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine
PubChem CID106438115
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-4-9(7-12-3)11-6-8(2)5-10/h5,9,11H,4,6-7H2,1-3H3
InChIKeyROPWVBDMFNHBJR-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-2-methylprop-2-enyl)amino]propan-1-ol
CID 106437749
2-methyl-N-(1-methylsulfanylbutan-2-yl)butan-1-amine
CID 115899950
(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine
CID 134594214
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutan-1-ol
CID 106438226
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
4-[(3-chloro-2-methylprop-2-enyl)amino]pentan-1-ol
CID 106437903
2-[(3-chloro-2-methylprop-2-enyl)amino]-N,N-diethylpropanamide
CID 106438046
1-[(3-chloro-2-methylprop-2-enyl)amino]-3-ethylpentan-2-ol
CID 106438348
1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol
CID 106438119
N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 106438114

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine (CID 106438115) is N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine is CCC(CSC)NCC(C)=CCl.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine?
The InChIKey is ROPWVBDMFNHBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-4-9(7-12-3)11-6-8(2)5-10/h5,9,11H,4,6-7H2,1-3H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine?
N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine has a molecular weight of 207.77 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 106438115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).