3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine

C7H14ClNS — CID 106438657

IUPAC3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine
SMILESCC(=CCl)CSCCCN
InChIInChI=1S/C7H14ClNS/c1-7(5-8)6-10-4-2-3-9/h5H,2-4,6,9H2,1H3
InChIKeyXINCJZDLXMRXII-UHFFFAOYSA-N
MW179.72 g/mol
LogP2.21
Rot. Bonds5

About 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine

3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine (PubChem CID 106438657) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine
PubChem CID106438657
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC Name3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine
SMILESCC(=CCl)CSCCCN
InChIInChI=1S/C7H14ClNS/c1-7(5-8)6-10-4-2-3-9/h5H,2-4,6,9H2,1H3
InChIKeyXINCJZDLXMRXII-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 52.21
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

2-(2-Methylprop-2-enylsulfanyl)ethanamine
CID 24692043
2-[(E)-3-chloroprop-2-enyl]sulfanylethanamine
CID 24704936
3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
CID 58684080
2-[(Z)-3-chloroprop-2-enyl]sulfanylethanamine
CID 58684116
3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
CID 58684227
3-(2-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 58684444
2-[(Z)-2,3-dichloroprop-2-enyl]sulfanylethanamine
CID 58684534
3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine
CID 58684665
3-[(Z)-2,3-dichloroprop-2-enyl]sulfanylpropan-1-amine
CID 58684913
3-(2-Methylprop-2-enylsulfanyl)propan-1-amine
CID 58684960
3-(3-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 72390928
2-(2,3-Dichloroprop-2-enylsulfanyl)ethanamine
CID 72391149

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine?
The IUPAC name of 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine (CID 106438657) is 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine is CC(=CCl)CSCCCN.
What is the InChIKey of 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine?
The InChIKey is XINCJZDLXMRXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-7(5-8)6-10-4-2-3-9/h5H,2-4,6,9H2,1H3.
What are the key properties of 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine?
3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine has a molecular weight of 179.72 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine is sourced from PubChem (CID 106438657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).