3-cyclohex-2-en-1-ylthiane

C11H18S — CID 54372815

IUPAC3-cyclohex-2-en-1-ylthiane
SMILESC1=CC(C2CCCSC2)CCC1
InChIInChI=1S/C11H18S/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h2,5,10-11H,1,3-4,6-9H2
InChIKeyUUKGUYGICXHGSC-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.49
Rot. Bonds1

About 3-cyclohex-2-en-1-ylthiane

3-cyclohex-2-en-1-ylthiane (PubChem CID 54372815) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-ylthiane.

Molecular Properties

Compound Name3-cyclohex-2-en-1-ylthiane
PubChem CID54372815
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name3-cyclohex-2-en-1-ylthiane
SMILESC1=CC(C2CCCSC2)CCC1
InChIInChI=1S/C11H18S/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h2,5,10-11H,1,3-4,6-9H2
InChIKeyUUKGUYGICXHGSC-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
2-Thiabicyclo[4.4.0]decene
CID 91103360
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Cyclohexyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429924
6-Thiatricyclo[3.2.2.02,4]non-8-ene
CID 129721385
3-Thiabicyclo[8,2,1]tridec-5-ene
CID 129779996
(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
CID 134945717
(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
(1S,9S)-3,6-dithiatricyclo[7.2.2.02,7]trideca-2(7),10-diene
CID 135033930
CID 135044554
CID 135044554
Spiro[6-thiatricyclo[3.2.2.02,4]non-8-ene-7,1'-cyclohexane]
CID 146167546

Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-en-1-ylthiane?
The IUPAC name of 3-cyclohex-2-en-1-ylthiane (CID 54372815) is 3-cyclohex-2-en-1-ylthiane.
What is the SMILES notation for 3-cyclohex-2-en-1-ylthiane?
The canonical SMILES for 3-cyclohex-2-en-1-ylthiane is C1=CC(C2CCCSC2)CCC1.
What is the InChIKey of 3-cyclohex-2-en-1-ylthiane?
The InChIKey is UUKGUYGICXHGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h2,5,10-11H,1,3-4,6-9H2.
What are the key properties of 3-cyclohex-2-en-1-ylthiane?
3-cyclohex-2-en-1-ylthiane has a molecular weight of 182.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-ylthiane is sourced from PubChem (CID 54372815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).