5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one

C16H20O2S — CID 54018867

IUPAC5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one
SMILESCC=C1CC(C(C)(C)SCc2ccccc2)OC1=O
InChIInChI=1S/C16H20O2S/c1-4-13-10-14(18-15(13)17)16(2,3)19-11-12-8-6-5-7-9-12/h4-9,14H,10-11H2,1-3H3
InChIKeyKXNFSGYGKUEGIM-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.96
Rot. Bonds4

About 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one

5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one (PubChem CID 54018867) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one.

Molecular Properties

Compound Name5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one
PubChem CID54018867
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one
SMILESCC=C1CC(C(C)(C)SCc2ccccc2)OC1=O
InChIInChI=1S/C16H20O2S/c1-4-13-10-14(18-15(13)17)16(2,3)19-11-12-8-6-5-7-9-12/h4-9,14H,10-11H2,1-3H3
InChIKeyKXNFSGYGKUEGIM-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
(3Z,3aS,6E,10E,11aR)-3-benzylidene-6,10-dimethyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172468474
Ralfuranone D
CID 139588275
2-Phenyl-4,5-dihydro-thiophene-3-carboxylic acid ethyl ester
CID 10444040
Ethyl 4-(4-fluorophenyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 10827657
Ethyl 4-(4-fluorophenyl)-2,5-di(propan-2-yl)-2,5-dihydrothiophene-3-carboxylate
CID 11727439
Ethyl 4-(4-fluorophenyl)-5-(2-methylprop-1-enyl)-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 135049652
Dimethyl 4-benzhydrylidene-5-tert-butylthiophene-2,3-dicarboxylate
CID 15175396
ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate
CID 134937342
2-Benzoyloxy-tetrahydro-thiophene
CID 13451038
(2,2-Dimethyl-1,3-dithiolan-4-yl)methyl benzoate
CID 244682

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one?
The IUPAC name of 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one (CID 54018867) is 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one.
What is the SMILES notation for 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one?
The canonical SMILES for 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one is CC=C1CC(C(C)(C)SCc2ccccc2)OC1=O.
What is the InChIKey of 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one?
The InChIKey is KXNFSGYGKUEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-4-13-10-14(18-15(13)17)16(2,3)19-11-12-8-6-5-7-9-12/h4-9,14H,10-11H2,1-3H3.
What are the key properties of 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one?
5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one has a molecular weight of 276.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one is sourced from PubChem (CID 54018867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).