3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine

C9H18ClNS — CID 106438120

IUPAC3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine
SMILESCCSCC(C)NCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-4-12-7-9(3)11-6-8(2)5-10/h5,9,11H,4,6-7H2,1-3H3
InChIKeyOOIIWKRKHHVAIN-UHFFFAOYSA-N
MW207.77 g/mol
LogP2.86
Rot. Bonds6

About 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine

3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine (PubChem CID 106438120) has the molecular formula C9H18ClNS and a molecular weight of 207.77 g/mol. Its IUPAC name is 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine
PubChem CID106438120
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC Name3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine
SMILESCCSCC(C)NCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-4-12-7-9(3)11-6-8(2)5-10/h5,9,11H,4,6-7H2,1-3H3
InChIKeyOOIIWKRKHHVAIN-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 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine (CID 106438120) is 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine is CCSCC(C)NCC(C)=CCl.
What is the InChIKey of 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine?
The InChIKey is OOIIWKRKHHVAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-4-12-7-9(3)11-6-8(2)5-10/h5,9,11H,4,6-7H2,1-3H3.
What are the key properties of 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine?
3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-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 3-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106438120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).