(E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine

C6H12ClNS2 — CID 131239155

IUPAC(E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine
SMILESCSSCCNC/C=C/Cl
InChIInChI=1S/C6H12ClNS2/c1-9-10-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyKLBLUUYFEBBDSN-NSCUHMNNSA-N
MW197.76 g/mol
LogP2.34
Rot. Bonds6

About (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine

(E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine (PubChem CID 131239155) has the molecular formula C6H12ClNS2 and a molecular weight of 197.76 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine
PubChem CID131239155
Molecular FormulaC6H12ClNS2
Molecular Weight197.76 g/mol
Exact Mass197.01
IUPAC Name(E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine
SMILESCSSCCNC/C=C/Cl
InChIInChI=1S/C6H12ClNS2/c1-9-10-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyKLBLUUYFEBBDSN-NSCUHMNNSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine (CID 131239155) is (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine is CSSCCNC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine?
The InChIKey is KLBLUUYFEBBDSN-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H12ClNS2/c1-9-10-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine?
(E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine has a molecular weight of 197.76 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[2-(methyldisulfanyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 131239155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).