N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine

C11H19NS — CID 104583276

IUPACN-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine
SMILESC#CCSCCNC(C)CCC=C
InChIInChI=1S/C11H19NS/c1-4-6-7-11(3)12-8-10-13-9-5-2/h2,4,11-12H,1,6-10H2,3H3
InChIKeySZWLBHHCWVYLDV-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.30
Rot. Bonds8

About N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine

N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine (PubChem CID 104583276) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine
PubChem CID104583276
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine
SMILESC#CCSCCNC(C)CCC=C
InChIInChI=1S/C11H19NS/c1-4-6-7-11(3)12-8-10-13-9-5-2/h2,4,11-12H,1,6-10H2,3H3
InChIKeySZWLBHHCWVYLDV-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine (CID 104583276) is N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine is C#CCSCCNC(C)CCC=C.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine?
The InChIKey is SZWLBHHCWVYLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-6-7-11(3)12-8-10-13-9-5-2/h2,4,11-12H,1,6-10H2,3H3.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine?
N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine has a molecular weight of 197.35 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)hex-5-en-2-amine is sourced from PubChem (CID 104583276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).