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

C7H14ClNS — CID 107899957

IUPACN-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC/C=C/Cl
InChIInChI=1S/C7H14ClNS/c1-10-7-3-6-9-5-2-4-8/h2,4,9H,3,5-7H2,1H3/b4-2+
InChIKeyKHSXOVPHLUQNRH-DUXPYHPUSA-N
MW179.72 g/mol
LogP2.08
Rot. Bonds6

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

N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine (PubChem CID 107899957) has the molecular formula C7H14ClNS and a molecular weight of 179.72 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine
PubChem CID107899957
Molecular FormulaC7H14ClNS
Molecular Weight179.72 g/mol
Exact Mass179.05
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCNC/C=C/Cl
InChIInChI=1S/C7H14ClNS/c1-10-7-3-6-9-5-2-4-8/h2,4,9H,3,5-7H2,1H3/b4-2+
InChIKeyKHSXOVPHLUQNRH-DUXPYHPUSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 52.08
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

(E)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]prop-2-en-1-amine
CID 106429282
(Z)-3-(1-chloroethylsulfanyl)-N-ethylprop-2-en-1-amine
CID 146299872
3-methylsulfanyl-N-prop-2-enylpropan-1-amine
CID 28609166
2-methylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62581185
2-chloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 63966036
2,3-dichloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 79168224
2,3-dichloro-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 79168225
N-(2,3-dichloroprop-2-enyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 79168325
(E)-4-chloro-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 81430699
(E)-4-chloro-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 81430700
N-[(E)-4-chlorobut-2-enyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 81430847
2,3-dichloro-N-(2-methylsulfanylpropyl)prop-2-en-1-amine
CID 104861423

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine (CID 107899957) is N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine is CSCCCNC/C=C/Cl.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is KHSXOVPHLUQNRH-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H14ClNS/c1-10-7-3-6-9-5-2-4-8/h2,4,9H,3,5-7H2,1H3/b4-2+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine?
N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 179.72 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 107899957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).