O-sulfanyl benzenecarbothioate

C7H6OS2 — CID 141463244

IUPACO-sulfanyl benzenecarbothioate
SMILESS=C(OS)c1ccccc1
InChIInChI=1S/C7H6OS2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H
InChIKeyQEPLAXIDQNNSPH-UHFFFAOYSA-N
MW170.26 g/mol
LogP2.22
Rot. Bonds1

About O-sulfanyl benzenecarbothioate

O-sulfanyl benzenecarbothioate (PubChem CID 141463244) has the molecular formula C7H6OS2 and a molecular weight of 170.26 g/mol. Its IUPAC name is O-sulfanyl benzenecarbothioate.

Molecular Properties

Compound NameO-sulfanyl benzenecarbothioate
PubChem CID141463244
Molecular FormulaC7H6OS2
Molecular Weight170.26 g/mol
Exact Mass169.99
IUPAC NameO-sulfanyl benzenecarbothioate
SMILESS=C(OS)c1ccccc1
InChIInChI=1S/C7H6OS2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H
InChIKeyQEPLAXIDQNNSPH-UHFFFAOYSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate
CID 139645679
benzenecarbodithioic acid;methane
CID 174693239
benzenecarbodithioic acid;rhenium
CID 174694582
hydrazine;O-methyl benzenecarbothioate
CID 157129425
CID 12505640
CID 12505640
O-tert-butyl benzenecarbothioate
CID 56986939
O-phosphono benzenecarbothioate
CID 175179280
phenyl(sulfanylidene)methaneselenolate
CID 101182419
(E)-1,2-diphenylethene-1,2-dithiolate
CID 102075609
CID 67738089
CID 67738089
benzamide;hydron
CID 68819060
1,3-diphenylpropane-1,3-dithione
CID 23346868

Frequently Asked Questions

What is the IUPAC name of O-sulfanyl benzenecarbothioate?
The IUPAC name of O-sulfanyl benzenecarbothioate (CID 141463244) is O-sulfanyl benzenecarbothioate.
What is the SMILES notation for O-sulfanyl benzenecarbothioate?
The canonical SMILES for O-sulfanyl benzenecarbothioate is S=C(OS)c1ccccc1.
What is the InChIKey of O-sulfanyl benzenecarbothioate?
The InChIKey is QEPLAXIDQNNSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H.
What are the key properties of O-sulfanyl benzenecarbothioate?
O-sulfanyl benzenecarbothioate has a molecular weight of 170.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-sulfanyl benzenecarbothioate is sourced from PubChem (CID 141463244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).