1-(2-phenylsulfanyloxan-3-yl)propan-2-one

C14H18O2S — CID 15152044

IUPAC1-(2-phenylsulfanyloxan-3-yl)propan-2-one
SMILESCC(=O)CC1CCCOC1Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-11(15)10-12-6-5-9-16-14(12)17-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-10H2,1H3
InChIKeyLMYXBPFOSGZLAO-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.51
Rot. Bonds4

About 1-(2-phenylsulfanyloxan-3-yl)propan-2-one

1-(2-phenylsulfanyloxan-3-yl)propan-2-one (PubChem CID 15152044) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(2-phenylsulfanyloxan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-phenylsulfanyloxan-3-yl)propan-2-one
PubChem CID15152044
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(2-phenylsulfanyloxan-3-yl)propan-2-one
SMILESCC(=O)CC1CCCOC1Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-11(15)10-12-6-5-9-16-14(12)17-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-10H2,1H3
InChIKeyLMYXBPFOSGZLAO-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
Ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
CID 69233551
[(3-Fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 150524223
Cyclohexylmethyl 2,2-difluoropropanoate;1-phenylthian-1-ium-4-one
CID 161727562
[(3,4-Difluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 172797600
[(4-Fluorophenyl)sulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 172800597

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanyloxan-3-yl)propan-2-one?
The IUPAC name of 1-(2-phenylsulfanyloxan-3-yl)propan-2-one (CID 15152044) is 1-(2-phenylsulfanyloxan-3-yl)propan-2-one.
What is the SMILES notation for 1-(2-phenylsulfanyloxan-3-yl)propan-2-one?
The canonical SMILES for 1-(2-phenylsulfanyloxan-3-yl)propan-2-one is CC(=O)CC1CCCOC1Sc1ccccc1.
What is the InChIKey of 1-(2-phenylsulfanyloxan-3-yl)propan-2-one?
The InChIKey is LMYXBPFOSGZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11(15)10-12-6-5-9-16-14(12)17-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-10H2,1H3.
What are the key properties of 1-(2-phenylsulfanyloxan-3-yl)propan-2-one?
1-(2-phenylsulfanyloxan-3-yl)propan-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanyloxan-3-yl)propan-2-one is sourced from PubChem (CID 15152044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).