(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one

C15H20O2S — CID 10491885

IUPAC(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one
SMILESCC(C)[C@H]1OC(C)(C)C(=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H20O2S/c1-10(2)12-13(14(16)15(3,4)17-12)18-11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13-/m1/s1
InChIKeyNJFGKLFULYPLQA-CHWSQXEVSA-N
MW264.39 g/mol
LogP3.55
Rot. Bonds3

About (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one

(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one (PubChem CID 10491885) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one
PubChem CID10491885
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one
SMILESCC(C)[C@H]1OC(C)(C)C(=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C15H20O2S/c1-10(2)12-13(14(16)15(3,4)17-12)18-11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13-/m1/s1
InChIKeyNJFGKLFULYPLQA-CHWSQXEVSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 13758394
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
4-Methoxy-3-methyl-5-phenylsulfanylundecan-2-one
CID 134875146
(5R)-2,2-dimethyl-5-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]oxolan-3-one
CID 134931832
(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975546
(4R,5R)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)oxolan-3-one
CID 139094332
1-Phenylthio-1-acetoxy-3-isopropyl-2-propanone
CID 538319
1-Phenylthio-1-isopropyl-3-acetoxy-2-propanone
CID 596563
1-(Oxolan-2-yl)-3-phenylsulfanylpropan-1-one
CID 10060036
2,2-Dimethyl-6-phenylsulfanyl-5-propan-2-yloxyheptan-3-one
CID 10357950
1-(3-Methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
CID 10880877

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one?
The IUPAC name of (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one (CID 10491885) is (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one?
The canonical SMILES for (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one is CC(C)[C@H]1OC(C)(C)C(=O)[C@@H]1Sc1ccccc1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one?
The InChIKey is NJFGKLFULYPLQA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H20O2S/c1-10(2)12-13(14(16)15(3,4)17-12)18-11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one?
(4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one has a molecular weight of 264.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-4-phenylsulfanyl-5-propan-2-yloxolan-3-one is sourced from PubChem (CID 10491885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).