N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine

C9H18ClNS — CID 106438088

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

About N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine

N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine (PubChem CID 106438088) 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)-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine
PubChem CID106438088
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-8(6-10)7-11-9(2)4-5-12-3/h6,9,11H,4-5,7H2,1-3H3
InChIKeyDOKNPNPIPIENEP-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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine (CID 106438088) is N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine is CSCCC(C)NCC(C)=CCl.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine?
The InChIKey is DOKNPNPIPIENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-8(6-10)7-11-9(2)4-5-12-3/h6,9,11H,4-5,7H2,1-3H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine?
N-(3-chloro-2-methylprop-2-enyl)-4-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)-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 106438088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).