cycloheptanethione

C7H12S — CID 13294349

IUPACcycloheptanethione
SMILESS=C1CCCCCC1
InChIInChI=1S/C7H12S/c8-7-5-3-1-2-4-6-7/h1-6H2
InChIKeyAOZNYSOTVXXXCV-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.71
Rot. Bonds

About cycloheptanethione

cycloheptanethione (PubChem CID 13294349) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is cycloheptanethione.

Molecular Properties

Compound Namecycloheptanethione
PubChem CID13294349
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Namecycloheptanethione
SMILESS=C1CCCCCC1
InChIInChI=1S/C7H12S/c8-7-5-3-1-2-4-6-7/h1-6H2
InChIKeyAOZNYSOTVXXXCV-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanylidenecyclononan-1-one
CID 150913596
thiocane-3-thione
CID 126537704
cyclotetradecane-1,2,3,4-tetrathione
CID 87490908
cyclooctadecane-1,2,3,4,5,6-hexathione
CID 87490873
(1Z)-bicyclo[10.8.0]icos-1(12)-ene
CID 5377998
pentacyclo[14.12.0.02,15.08,23.09,22]octacosa-1(16),2(15),8,22-tetraene
CID 15164275
oxepane-2,7-dithione
CID 87336392
3-sulfanylidenecyclohexan-1-one
CID 91398842
oxepane-2-thione
CID 10261116
cycloundecanimine
CID 123912975
1-(silylmethyl)azepane-3-thione
CID 164985072
methanol;methylidenecyclohexane
CID 175367336

Frequently Asked Questions

What is the IUPAC name of cycloheptanethione?
The IUPAC name of cycloheptanethione (CID 13294349) is cycloheptanethione.
What is the SMILES notation for cycloheptanethione?
The canonical SMILES for cycloheptanethione is S=C1CCCCCC1.
What is the InChIKey of cycloheptanethione?
The InChIKey is AOZNYSOTVXXXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c8-7-5-3-1-2-4-6-7/h1-6H2.
What are the key properties of cycloheptanethione?
cycloheptanethione has a molecular weight of 128.24 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptanethione is sourced from PubChem (CID 13294349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).