2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine

C8H12ClNS — CID 106428984

IUPAC2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC(=C)Cl
InChIInChI=1S/C8H12ClNS/c1-3-5-11-6-4-10-7-8(2)9/h1,10H,2,4-7H2
InChIKeyQXBUVMPMBHNUNT-UHFFFAOYSA-N
MW189.71 g/mol
LogP1.69
Rot. Bonds6

About 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine

2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (PubChem CID 106428984) has the molecular formula C8H12ClNS and a molecular weight of 189.71 g/mol. Its IUPAC name is 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
PubChem CID106428984
Molecular FormulaC8H12ClNS
Molecular Weight189.71 g/mol
Exact Mass189.04
IUPAC Name2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
SMILESC#CCSCCNCC(=C)Cl
InChIInChI=1S/C8H12ClNS/c1-3-5-11-6-4-10-7-8(2)9/h1,10H,2,4-7H2
InChIKeyQXBUVMPMBHNUNT-UHFFFAOYSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 60695410
2-chloro-N-(2-ethylsulfanylethyl)prop-2-en-1-amine
CID 104668774
2-chloro-N-(2-prop-2-enylsulfanylethyl)prop-2-en-1-amine
CID 106428205
N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428532
(E)-2,3-dichloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428542
(E)-4-chloro-N-(2-prop-2-ynylsulfanylethyl)but-2-en-1-amine
CID 106428580
(E)-3-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428630
3-chloro-2-methyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106438377

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine (CID 106428984) is 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is C#CCSCCNCC(=C)Cl.
What is the InChIKey of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
The InChIKey is QXBUVMPMBHNUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNS/c1-3-5-11-6-4-10-7-8(2)9/h1,10H,2,4-7H2.
What are the key properties of 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine?
2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine has a molecular weight of 189.71 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106428984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).