thiocane-3-thione

C7H12S2 — CID 126537704

IUPACthiocane-3-thione
SMILESS=C1CCCCCSC1
InChIInChI=1S/C7H12S2/c8-7-4-2-1-3-5-9-6-7/h1-6H2
InChIKeyNVIHDNQCQZXGEN-UHFFFAOYSA-N
MW160.31 g/mol
LogP2.66
Rot. Bonds

About thiocane-3-thione

thiocane-3-thione (PubChem CID 126537704) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is thiocane-3-thione.

Molecular Properties

Compound Namethiocane-3-thione
PubChem CID126537704
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Namethiocane-3-thione
SMILESS=C1CCCCCSC1
InChIInChI=1S/C7H12S2/c8-7-4-2-1-3-5-9-6-7/h1-6H2
InChIKeyNVIHDNQCQZXGEN-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Thiocane
CID 422507

Frequently Asked Questions

What is the IUPAC name of thiocane-3-thione?
The IUPAC name of thiocane-3-thione (CID 126537704) is thiocane-3-thione.
What is the SMILES notation for thiocane-3-thione?
The canonical SMILES for thiocane-3-thione is S=C1CCCCCSC1.
What is the InChIKey of thiocane-3-thione?
The InChIKey is NVIHDNQCQZXGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c8-7-4-2-1-3-5-9-6-7/h1-6H2.
What are the key properties of thiocane-3-thione?
thiocane-3-thione has a molecular weight of 160.31 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiocane-3-thione is sourced from PubChem (CID 126537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).