(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione

C10H12OS — CID 90760818

IUPAC(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione
SMILESS=C1CCC=C/C1=C1\CCCO1
InChIInChI=1S/C10H12OS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1,4H,2-3,5-7H2/b9-8-
InChIKeyUILROOSEJUJVTF-HJWRWDBZSA-N
MW180.27 g/mol
LogP2.77
Rot. Bonds

About (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione

(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione (PubChem CID 90760818) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione.

Molecular Properties

Compound Name(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione
PubChem CID90760818
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione
SMILESS=C1CCC=C/C1=C1\CCCO1
InChIInChI=1S/C10H12OS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1,4H,2-3,5-7H2/b9-8-
InChIKeyUILROOSEJUJVTF-HJWRWDBZSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione?
The IUPAC name of (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione (CID 90760818) is (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione.
What is the SMILES notation for (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione?
The canonical SMILES for (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione is S=C1CCC=C/C1=C1\CCCO1.
What is the InChIKey of (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione?
The InChIKey is UILROOSEJUJVTF-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H12OS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1,4H,2-3,5-7H2/b9-8-.
What are the key properties of (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione?
(2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione has a molecular weight of 180.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(oxolan-2-ylidene)cyclohex-3-ene-1-thione is sourced from PubChem (CID 90760818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).