3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine

C6H12ClNS — CID 58684227

IUPAC3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
SMILESNCCCSC/C=C/Cl
InChIInChI=1S/C6H12ClNS/c7-3-1-5-9-6-2-4-8/h1,3H,2,4-6,8H2/b3-1+
InChIKeyCSMDAXPJUIPGST-HNQUOIGGSA-N
MW165.69 g/mol
LogP1.82
Rot. Bonds5

About 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine

3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine (PubChem CID 58684227) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
PubChem CID58684227
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
SMILESNCCCSC/C=C/Cl
InChIInChI=1S/C6H12ClNS/c7-3-1-5-9-6-2-4-8/h1,3H,2,4-6,8H2/b3-1+
InChIKeyCSMDAXPJUIPGST-HNQUOIGGSA-N
XLogP1.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.69
LogP ≤ 51.82
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-Prop-2-enylsulfanylpropan-1-amine
CID 20339959
2-(2-Chloroprop-2-enylsulfanyl)ethanamine
CID 24702605
2-[(E)-3-chloroprop-2-enyl]sulfanylethanamine
CID 24704936
2-(Prop-2-en-1-ylsulfanyl)ethan-1-amine hydrochloride
CID 47002380
3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine
CID 58684080
2-[(Z)-3-chloroprop-2-enyl]sulfanylethanamine
CID 58684116
3-(4-Chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
CID 58684256
2-[(E)-3-chloroprop-2-enyl]sulfinylethanamine
CID 58684303
3-(2-Chloroprop-2-enylsulfanyl)propan-1-amine
CID 58684444
3-[(Z)-3-chloroprop-2-enyl]sulfinylpropan-1-amine
CID 58684483
2-[(Z)-2,3-dichloroprop-2-enyl]sulfanylethanamine
CID 58684534
3-[(E)-3-chloroprop-2-enyl]sulfinylpropan-1-amine
CID 58684562

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine (CID 58684227) is 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine is NCCCSC/C=C/Cl.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine?
The InChIKey is CSMDAXPJUIPGST-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H12ClNS/c7-3-1-5-9-6-2-4-8/h1,3H,2,4-6,8H2/b3-1+.
What are the key properties of 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine?
3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine has a molecular weight of 165.69 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enyl]sulfanylpropan-1-amine is sourced from PubChem (CID 58684227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).