O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate

C14H18O2S2 — CID 122588460

IUPACO-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccccc1CCC(=O)CC
InChIInChI=1S/C14H18O2S2/c1-3-12(15)10-9-11-7-5-6-8-13(11)18-14(17)16-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXDIMERDDYFMNEU-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.01
Rot. Bonds6

About O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate

O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate (PubChem CID 122588460) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate
PubChem CID122588460
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC NameO-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccccc1CCC(=O)CC
InChIInChI=1S/C14H18O2S2/c1-3-12(15)10-9-11-7-5-6-8-13(11)18-14(17)16-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXDIMERDDYFMNEU-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-propylphenyl)sulfanylpropanedioate
CID 70068030
methyl 2-[[2-(3-oxopentyl)phenyl]methyl]prop-2-enyl carbonate
CID 102084930
ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
CID 134280825
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
1-[2-[(E)-2-phenylethenyl]phenyl]pentan-3-one
CID 102380406
methanamine;1-phenylpentan-3-one
CID 167492251
(2-butylphenyl) carbamodithioate;molybdenum
CID 159051812
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
6-(2-iodophenyl)hexan-3-one
CID 11623608

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate (CID 122588460) is O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate is CCOC(=S)Sc1ccccc1CCC(=O)CC.
What is the InChIKey of O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate?
The InChIKey is XDIMERDDYFMNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-3-12(15)10-9-11-7-5-6-8-13(11)18-14(17)16-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate?
O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate has a molecular weight of 282.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-(3-oxopentyl)phenyl]sulfanylmethanethioate is sourced from PubChem (CID 122588460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).