(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine

C7H14ClNS — CID 146299872

IUPAC(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
SMILESCCNC/C=C\SC(C)Cl
InChIInChI=1S/C7H14ClNS/c1-3-9-5-4-6-10-7(2)8/h4,6-7,9H,3,5H2,1-2H3/b6-4-
InChIKeyICOOMRXJDHHGBA-XQRVVYSFSA-N
MW179.72 g/mol
LogP2.43
Rot. Bonds5

About (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine

(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine (PubChem CID 146299872) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
PubChem CID146299872
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC Name(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
SMILESCCNC/C=C\SC(C)Cl
InChIInChI=1S/C7H14ClNS/c1-3-9-5-4-6-10-7(2)8/h4,6-7,9H,3,5H2,1-2H3/b6-4-
InChIKeyICOOMRXJDHHGBA-XQRVVYSFSA-N
XLogP2.43
TPSA12.03 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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine?
The IUPAC name of (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine (CID 146299872) is (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine is CCNC/C=C\SC(C)Cl.
What is the InChIKey of (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine?
The InChIKey is ICOOMRXJDHHGBA-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-3-9-5-4-6-10-7(2)8/h4,6-7,9H,3,5H2,1-2H3/b6-4-.
What are the key properties of (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine?
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine has a molecular weight of 179.72 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 146299872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).