O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate

C12H14OS2 — CID 86020372

IUPACO-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SC1(c2ccccc2)CC1
InChIInChI=1S/C12H14OS2/c1-2-13-11(14)15-12(8-9-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyXGCKPHAMBAXTFB-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.73
Rot. Bonds3

About O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate

O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate (PubChem CID 86020372) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate
PubChem CID86020372
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC NameO-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SC1(c2ccccc2)CC1
InChIInChI=1S/C12H14OS2/c1-2-13-11(14)15-12(8-9-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyXGCKPHAMBAXTFB-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl tritylsulfanylmethanethioate
CID 14898269
ethyl N-(1-phenylcyclopentyl)carbamate
CID 110445044
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
ethyl 1-phenylcyclopropane-1-carboximidate
CID 63079702
ethyl 2-[(1-phenylcyclohexyl)amino]acetate
CID 97355903
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170
ethyl 1-phenylcyclobutane-1-carboximidate
CID 63079703
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
CID 166463467
O-ethyl 2-methylbenzenecarbothioate
CID 54521413
O-ethyl (3-benzylphenyl)sulfanylmethanethioate
CID 87528123

Frequently Asked Questions

What is the IUPAC name of O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate (CID 86020372) is O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate is CCOC(=S)SC1(c2ccccc2)CC1.
What is the InChIKey of O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate?
The InChIKey is XGCKPHAMBAXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS2/c1-2-13-11(14)15-12(8-9-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate?
O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate has a molecular weight of 238.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate is sourced from PubChem (CID 86020372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).