3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine

C9H18ClNS — CID 106438105

IUPAC3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine
SMILESCSCCCCNCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-9(7-10)8-11-5-3-4-6-12-2/h7,11H,3-6,8H2,1-2H3
InChIKeySFDPANXVDRTHQQ-UHFFFAOYSA-N
MW207.77 g/mol
LogP2.86
Rot. Bonds7

About 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine

3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine (PubChem CID 106438105) has the molecular formula C9H18ClNS and a molecular weight of 207.77 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine
PubChem CID106438105
Molecular FormulaC9H18ClNS
Molecular Weight207.77 g/mol
Exact Mass207.08
IUPAC Name3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine
SMILESCSCCCCNCC(C)=CCl
InChIInChI=1S/C9H18ClNS/c1-9(7-10)8-11-5-3-4-6-12-2/h7,11H,3-6,8H2,1-2H3
InChIKeySFDPANXVDRTHQQ-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine (CID 106438105) is 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine is CSCCCCNCC(C)=CCl.
What is the InChIKey of 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine?
The InChIKey is SFDPANXVDRTHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNS/c1-9(7-10)8-11-5-3-4-6-12-2/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine has a molecular weight of 207.77 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(4-methylsulfanylbutyl)prop-2-en-1-amine is sourced from PubChem (CID 106438105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).