[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate

C14H20O4S — CID 100667400

IUPAC[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate
SMILESCO[C@@H](C)CCOC(=O)Cc1ccc([S@@](C)=O)cc1
InChIInChI=1S/C14H20O4S/c1-11(17-2)8-9-18-14(15)10-12-4-6-13(7-5-12)19(3)16/h4-7,11H,8-10H2,1-3H3/t11-,19+/m0/s1
InChIKeyHVUUXRAKEZLWOU-JEOXALJRSA-N
MW284.38 g/mol
LogP1.93
Rot. Bonds7

About [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate

[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate (PubChem CID 100667400) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate.

Molecular Properties

Compound Name[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate
PubChem CID100667400
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate
SMILESCO[C@@H](C)CCOC(=O)Cc1ccc([S@@](C)=O)cc1
InChIInChI=1S/C14H20O4S/c1-11(17-2)8-9-18-14(15)10-12-4-6-13(7-5-12)19(3)16/h4-7,11H,8-10H2,1-3H3/t11-,19+/m0/s1
InChIKeyHVUUXRAKEZLWOU-JEOXALJRSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-methoxybutyl] 2-[4-(difluoromethylsulfonyl)phenyl]acetate
CID 124884520
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
3-methylbutyl 2-phenylacetate
CID 7600
bis(3-methoxybutyl) pentanedioate
CID 91752160
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
3-methoxypropyl 2-(4-sulfanylphenyl)acetate
CID 107018241
1-(4-ethylphenyl)-5-methoxyhexan-2-one
CID 105081808
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate?
The IUPAC name of [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate (CID 100667400) is [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate.
What is the SMILES notation for [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate?
The canonical SMILES for [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate is CO[C@@H](C)CCOC(=O)Cc1ccc([S@@](C)=O)cc1.
What is the InChIKey of [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate?
The InChIKey is HVUUXRAKEZLWOU-JEOXALJRSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11(17-2)8-9-18-14(15)10-12-4-6-13(7-5-12)19(3)16/h4-7,11H,8-10H2,1-3H3/t11-,19+/m0/s1.
What are the key properties of [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate?
[(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate has a molecular weight of 284.38 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methoxybutyl] 2-[4-[(R)-methylsulfinyl]phenyl]acetate is sourced from PubChem (CID 100667400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).