S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate

C14H18O2S2 — CID 14247654

IUPACS-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate
SMILESO=C(CCCCC1OCCS1)Sc1ccccc1
InChIInChI=1S/C14H18O2S2/c15-13(18-12-6-2-1-3-7-12)8-4-5-9-14-16-10-11-17-14/h1-3,6-7,14H,4-5,8-11H2
InChIKeyQOXAQJSSSBSABZ-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.96
Rot. Bonds6

About S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate

S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate (PubChem CID 14247654) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate.

Molecular Properties

Compound NameS-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate
PubChem CID14247654
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC NameS-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate
SMILESO=C(CCCCC1OCCS1)Sc1ccccc1
InChIInChI=1S/C14H18O2S2/c15-13(18-12-6-2-1-3-7-12)8-4-5-9-14-16-10-11-17-14/h1-3,6-7,14H,4-5,8-11H2
InChIKeyQOXAQJSSSBSABZ-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)tetrahydrofuran
CID 361776
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623
S-phenyl 2,2-difluoro-2-(oxolan-2-yl)ethanethioate
CID 101725448
2-[(Phenylsulfanyl)methyl]tetrahydrofuran
CID 3337920
2(3H)-Furanone, dihydro-3-(phenylthio)-
CID 10997893
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
S-[(3R,5S)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate
CID 57227863
Ethyl 5-(4-fluorophenyl)sulfanylpentanoate
CID 69273806
Ethanethioic acid trans-(+/-)-S-[5-[[(4-fluorophenyl)thio]methyl]tetrahydro-3-furanyl]ester
CID 86750751
Methyl 2-(4-fluorophenyl)sulfanylhexanoate
CID 112692869

Frequently Asked Questions

What is the IUPAC name of S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate?
The IUPAC name of S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate (CID 14247654) is S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate.
What is the SMILES notation for S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate?
The canonical SMILES for S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate is O=C(CCCCC1OCCS1)Sc1ccccc1.
What is the InChIKey of S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate?
The InChIKey is QOXAQJSSSBSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c15-13(18-12-6-2-1-3-7-12)8-4-5-9-14-16-10-11-17-14/h1-3,6-7,14H,4-5,8-11H2.
What are the key properties of S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate?
S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate has a molecular weight of 282.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate is sourced from PubChem (CID 14247654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).