1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene

C15H16O2S — CID 94792829

IUPAC1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
SMILESCOc1cccc(C[S@@](=O)Cc2ccccc2)c1
InChIInChI=1S/C15H16O2S/c1-17-15-9-5-8-14(10-15)12-18(16)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/t18-/m0/s1
InChIKeyKBVYQZQUEVVJTH-SFHVURJKSA-N
MW260.36 g/mol
LogP3.14
Rot. Bonds5

About 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene

1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene (PubChem CID 94792829) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
PubChem CID94792829
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
SMILESCOc1cccc(C[S@@](=O)Cc2ccccc2)c1
InChIInChI=1S/C15H16O2S/c1-17-15-9-5-8-14(10-15)12-18(16)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/t18-/m0/s1
InChIKeyKBVYQZQUEVVJTH-SFHVURJKSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
4-[(3-methoxyphenyl)methylsulfinylmethyl]-1-phenylpyrazole
CID 75426285
2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
CID 105355687
2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 60982128
1-[[(S)-3-(4-fluorophenoxy)propylsulfinyl]methyl]-3-methoxybenzene
CID 52509826
1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
N-[(2-methoxyphenyl)methyl]-2-[(S)-(3-methoxyphenyl)methylsulfinyl]acetamide
CID 96548241
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
CID 139841360

Frequently Asked Questions

What is the IUPAC name of 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene?
The IUPAC name of 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene (CID 94792829) is 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene.
What is the SMILES notation for 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene?
The canonical SMILES for 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene is COc1cccc(C[S@@](=O)Cc2ccccc2)c1.
What is the InChIKey of 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene?
The InChIKey is KBVYQZQUEVVJTH-SFHVURJKSA-N. The full InChI is InChI=1S/C15H16O2S/c1-17-15-9-5-8-14(10-15)12-18(16)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/t18-/m0/s1.
What are the key properties of 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene?
1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene has a molecular weight of 260.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene is sourced from PubChem (CID 94792829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).