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

C9H18ClNS — CID 106438114

IUPACN-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-8(6-10)7-11-5-4-9(2)12-3/h6,9,11H,4-5,7H2,1-3H3
InChIKeyOIEUZPSDNVVBJG-UHFFFAOYSA-N
MW207.77 g/mol
LogP2.86
Rot. Bonds6

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

N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine (PubChem CID 106438114) 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)-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
PubChem CID106438114
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-8(6-10)7-11-5-4-9(2)12-3/h6,9,11H,4-5,7H2,1-3H3
InChIKeyOIEUZPSDNVVBJG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
1-[(3-chloro-2-methylprop-2-enyl)amino]pentan-3-ol
CID 106438119
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-chloro-N-(3-chloropropyl)-2-methylprop-2-en-1-amine
CID 106439962
N-(3-chloro-2-methylprop-2-enyl)-N',N'-dimethylpropane-1,3-diamine
CID 106437388
3-[(3-chloro-2-methylprop-2-enyl)amino]propanamide
CID 106437480
3-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylprop-2-en-1-amine
CID 106438286
2-[(3-chloro-2-methylprop-2-enyl)amino]propan-1-ol
CID 106437749
4-[(3-chloro-2-methylprop-2-enyl)amino]pentan-1-ol
CID 106437903
3-chloro-N-(cyclopropylmethyl)-2-methylprop-2-en-1-amine
CID 106437274
N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine
CID 106440126
3-chloro-2-methyl-N-[2-(4-methylcyclohexyl)ethyl]prop-2-en-1-amine
CID 106437789

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine (CID 106438114) is N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine is CSC(C)CCNCC(C)=CCl.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine?
The InChIKey is OIEUZPSDNVVBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-8(6-10)7-11-5-4-9(2)12-3/h6,9,11H,4-5,7H2,1-3H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine?
N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-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)-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 106438114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).