(1S)-1-(3-methylphenyl)ethanesulfinic acid

C9H12O2S — CID 156519062

IUPAC(1S)-1-(3-methylphenyl)ethanesulfinic acid
SMILESCc1cccc([C@H](C)S(=O)O)c1
InChIInChI=1S/C9H12O2S/c1-7-4-3-5-9(6-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)/t8-/m0/s1
InChIKeyJVHHYZHOJKECHE-QMMMGPOBSA-N
MW184.26 g/mol
LogP2.28
Rot. Bonds2

About (1S)-1-(3-methylphenyl)ethanesulfinic acid

(1S)-1-(3-methylphenyl)ethanesulfinic acid (PubChem CID 156519062) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (1S)-1-(3-methylphenyl)ethanesulfinic acid.

Molecular Properties

Compound Name(1S)-1-(3-methylphenyl)ethanesulfinic acid
PubChem CID156519062
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(1S)-1-(3-methylphenyl)ethanesulfinic acid
SMILESCc1cccc([C@H](C)S(=O)O)c1
InChIInChI=1S/C9H12O2S/c1-7-4-3-5-9(6-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)/t8-/m0/s1
InChIKeyJVHHYZHOJKECHE-QMMMGPOBSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-methylphenyl)ethanesulfinate
CID 156519254
1-(1-hydroperoxyethyl)-3-methylbenzene
CID 131858292
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
N,N-dimethyl-4-[1-(3-methylphenyl)ethylsulfinyl]butanamide
CID 75380074
CID 142381961
CID 142381961
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
2-(3-methylphenyl)propan-1-ol
CID 21478686
(2R)-2-(3-methylphenyl)propanal
CID 15372593

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methylphenyl)ethanesulfinic acid?
The IUPAC name of (1S)-1-(3-methylphenyl)ethanesulfinic acid (CID 156519062) is (1S)-1-(3-methylphenyl)ethanesulfinic acid.
What is the SMILES notation for (1S)-1-(3-methylphenyl)ethanesulfinic acid?
The canonical SMILES for (1S)-1-(3-methylphenyl)ethanesulfinic acid is Cc1cccc([C@H](C)S(=O)O)c1.
What is the InChIKey of (1S)-1-(3-methylphenyl)ethanesulfinic acid?
The InChIKey is JVHHYZHOJKECHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-4-3-5-9(6-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (1S)-1-(3-methylphenyl)ethanesulfinic acid?
(1S)-1-(3-methylphenyl)ethanesulfinic acid has a molecular weight of 184.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methylphenyl)ethanesulfinic acid is sourced from PubChem (CID 156519062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).