S-(benzenecarbonothioyl) propanethioate

C10H10OS2 — CID 155123934

IUPACS-(benzenecarbonothioyl) propanethioate
SMILESCCC(=O)SC(=S)c1ccccc1
InChIInChI=1S/C10H10OS2/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyMAEPOKYBWVFPDY-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.03
Rot. Bonds2

About S-(benzenecarbonothioyl) propanethioate

S-(benzenecarbonothioyl) propanethioate (PubChem CID 155123934) has the molecular formula C10H10OS2 and a molecular weight of 210.32 g/mol. Its IUPAC name is S-(benzenecarbonothioyl) propanethioate.

Molecular Properties

Compound NameS-(benzenecarbonothioyl) propanethioate
PubChem CID155123934
Molecular FormulaC10H10OS2
Molecular Weight210.32 g/mol
Exact Mass210.02
IUPAC NameS-(benzenecarbonothioyl) propanethioate
SMILESCCC(=O)SC(=S)c1ccccc1
InChIInChI=1S/C10H10OS2/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyMAEPOKYBWVFPDY-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(benzenecarbonothioyl) ethanethioate
CID 12719718
ethyl benzenecarbodithioate
CID 578579
butyl benzenecarbodithioate
CID 578502
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
1-phenyl(111C)propan-1-one
CID 11159350
ethane;methyl benzenecarbodithioate
CID 144606812
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
N-ethanethioyl-N-ethylbenzamide
CID 45118543
(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715

Frequently Asked Questions

What is the IUPAC name of S-(benzenecarbonothioyl) propanethioate?
The IUPAC name of S-(benzenecarbonothioyl) propanethioate (CID 155123934) is S-(benzenecarbonothioyl) propanethioate.
What is the SMILES notation for S-(benzenecarbonothioyl) propanethioate?
The canonical SMILES for S-(benzenecarbonothioyl) propanethioate is CCC(=O)SC(=S)c1ccccc1.
What is the InChIKey of S-(benzenecarbonothioyl) propanethioate?
The InChIKey is MAEPOKYBWVFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS2/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of S-(benzenecarbonothioyl) propanethioate?
S-(benzenecarbonothioyl) propanethioate has a molecular weight of 210.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(benzenecarbonothioyl) propanethioate is sourced from PubChem (CID 155123934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).