4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol

C12H18S — CID 167246313

IUPAC4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol
SMILESC=C(S)CCC1=C(CC)CCC=C1
InChIInChI=1S/C12H18S/c1-3-11-6-4-5-7-12(11)9-8-10(2)13/h5,7,13H,2-4,6,8-9H2,1H3
InChIKeyPKTPSBBKGPFRCQ-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.27
Rot. Bonds4

About 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol

4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol (PubChem CID 167246313) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol.

Molecular Properties

Compound Name4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol
PubChem CID167246313
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol
SMILESC=C(S)CCC1=C(CC)CCC=C1
InChIInChI=1S/C12H18S/c1-3-11-6-4-5-7-12(11)9-8-10(2)13/h5,7,13H,2-4,6,8-9H2,1H3
InChIKeyPKTPSBBKGPFRCQ-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol?
The IUPAC name of 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol (CID 167246313) is 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol.
What is the SMILES notation for 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol?
The canonical SMILES for 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol is C=C(S)CCC1=C(CC)CCC=C1.
What is the InChIKey of 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol?
The InChIKey is PKTPSBBKGPFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-3-11-6-4-5-7-12(11)9-8-10(2)13/h5,7,13H,2-4,6,8-9H2,1H3.
What are the key properties of 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol?
4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol has a molecular weight of 194.34 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylcyclohexa-1,5-dien-1-yl)but-1-ene-2-thiol is sourced from PubChem (CID 167246313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).