3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine

C7H14ClNS — CID 58684665

IUPAC3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine
SMILESC/C(Cl)=C/CSCCCN
InChIInChI=1S/C7H14ClNS/c1-7(8)3-6-10-5-2-4-9/h3H,2,4-6,9H2,1H3/b7-3-
InChIKeyIZUAABNHLKZBKN-CLTKARDFSA-N
MW179.72 g/mol
LogP2.21
Rot. Bonds5

About 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine

3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine (PubChem CID 58684665) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine
PubChem CID58684665
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC Name3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine
SMILESC/C(Cl)=C/CSCCCN
InChIInChI=1S/C7H14ClNS/c1-7(8)3-6-10-5-2-4-9/h3H,2,4-6,9H2,1H3/b7-3-
InChIKeyIZUAABNHLKZBKN-CLTKARDFSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine (CID 58684665) is 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine is C/C(Cl)=C/CSCCCN.
What is the InChIKey of 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine?
The InChIKey is IZUAABNHLKZBKN-CLTKARDFSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-7(8)3-6-10-5-2-4-9/h3H,2,4-6,9H2,1H3/b7-3-.
What are the key properties of 3-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine?
3-[(Z)-3-chlorobut-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-[(Z)-3-chlorobut-2-enyl]sulfanylpropan-1-amine is sourced from PubChem (CID 58684665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).