5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol

C13H23NS — CID 137387902

IUPAC5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol
SMILESC=CC(CC1CC=CC(S)C1)N(C)CC
InChIInChI=1S/C13H23NS/c1-4-12(14(3)5-2)9-11-7-6-8-13(15)10-11/h4,6,8,11-13,15H,1,5,7,9-10H2,2-3H3
InChIKeyQKRWXSNGYIBRJH-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.15
Rot. Bonds5

About 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol

5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol (PubChem CID 137387902) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol
PubChem CID137387902
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol
SMILESC=CC(CC1CC=CC(S)C1)N(C)CC
InChIInChI=1S/C13H23NS/c1-4-12(14(3)5-2)9-11-7-6-8-13(15)10-11/h4,6,8,11-13,15H,1,5,7,9-10H2,2-3H3
InChIKeyQKRWXSNGYIBRJH-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol?
The IUPAC name of 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol (CID 137387902) is 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol.
What is the SMILES notation for 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol?
The canonical SMILES for 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol is C=CC(CC1CC=CC(S)C1)N(C)CC.
What is the InChIKey of 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol?
The InChIKey is QKRWXSNGYIBRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-4-12(14(3)5-2)9-11-7-6-8-13(15)10-11/h4,6,8,11-13,15H,1,5,7,9-10H2,2-3H3.
What are the key properties of 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol?
5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol has a molecular weight of 225.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[ethyl(methyl)amino]but-3-enyl]cyclohex-2-ene-1-thiol is sourced from PubChem (CID 137387902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).