(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one

C14H18O2S — CID 134972013

IUPAC(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one
SMILESCC1C(OCc2ccccc2)C(=O)SC[C@H]1C
InChIInChI=1S/C14H18O2S/c1-10-9-17-14(15)13(11(10)2)16-8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11?,13?/m1/s1
InChIKeyDQBVQHZPWTUIJL-XSRFYTQQSA-N
MW250.36 g/mol
LogP3.12
Rot. Bonds3

About (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one

(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one (PubChem CID 134972013) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one.

Molecular Properties

Compound Name(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one
PubChem CID134972013
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one
SMILESCC1C(OCc2ccccc2)C(=O)SC[C@H]1C
InChIInChI=1S/C14H18O2S/c1-10-9-17-14(15)13(11(10)2)16-8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11?,13?/m1/s1
InChIKeyDQBVQHZPWTUIJL-XSRFYTQQSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 58078794
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2R,3S,4S)-2-ethyl-3-methyl-4-phenylmethoxythiolane
CID 58320971
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
(2R,3S,4R,5S)-5-ethyl-4-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-one
CID 90086841
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
CID 158721610
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(3R,4S)-4-methyl-2-methylidene-3-phenylmethoxyoxolane
CID 167192041
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857

Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one?
The IUPAC name of (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one (CID 134972013) is (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one.
What is the SMILES notation for (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one?
The canonical SMILES for (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one is CC1C(OCc2ccccc2)C(=O)SC[C@H]1C.
What is the InChIKey of (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one?
The InChIKey is DQBVQHZPWTUIJL-XSRFYTQQSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-9-17-14(15)13(11(10)2)16-8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11?,13?/m1/s1.
What are the key properties of (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one?
(5S)-4,5-dimethyl-3-phenylmethoxythian-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-dimethyl-3-phenylmethoxythian-2-one is sourced from PubChem (CID 134972013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).