(6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate

C15H16O3S — CID 13283216

IUPAC(6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(Sc2ccccc2)CCC1C=O
InChIInChI=1S/C15H16O3S/c1-11(17)18-15-9-14(8-7-12(15)10-16)19-13-5-3-2-4-6-13/h2-6,9-10,12,15H,7-8H2,1H3
InChIKeyISDWSGFYBCKYNE-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.20
Rot. Bonds4

About (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate

(6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate (PubChem CID 13283216) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate
PubChem CID13283216
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(Sc2ccccc2)CCC1C=O
InChIInChI=1S/C15H16O3S/c1-11(17)18-15-9-14(8-7-12(15)10-16)19-13-5-3-2-4-6-13/h2-6,9-10,12,15H,7-8H2,1H3
InChIKeyISDWSGFYBCKYNE-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
4-(Phenylsulfanylmethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 72755992
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
(5-Formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
CID 134865423
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
methyl (1S,2S)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980319
methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980320
Cyclohex-2-en-1-yl 2-phenylsulfanylpropanoate
CID 316909
Methyl 2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 329220
(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one
CID 11064407

Frequently Asked Questions

What is the IUPAC name of (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate (CID 13283216) is (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate is CC(=O)OC1C=C(Sc2ccccc2)CCC1C=O.
What is the InChIKey of (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate?
The InChIKey is ISDWSGFYBCKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-11(17)18-15-9-14(8-7-12(15)10-16)19-13-5-3-2-4-6-13/h2-6,9-10,12,15H,7-8H2,1H3.
What are the key properties of (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate?
(6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate has a molecular weight of 276.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-3-phenylsulfanylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 13283216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).