(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol

C10H14O3S2 — CID 117036874

IUPAC(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CS
InChIInChI=1S/C10H14O3S2/c1-7-4-9(13-3)10(5-8(7)2)15(11,12)6-14/h4-5,14H,6H2,1-3H3
InChIKeyCDBQDDSALJUNRX-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.97
Rot. Bonds3

About (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol

(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol (PubChem CID 117036874) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol.

Molecular Properties

Compound Name(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
PubChem CID117036874
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)CS
InChIInChI=1S/C10H14O3S2/c1-7-4-9(13-3)10(5-8(7)2)15(11,12)6-14/h4-5,14H,6H2,1-3H3
InChIKeyCDBQDDSALJUNRX-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-methylmethanamine
CID 117036146
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
2-methoxy-4,5-dimethylbenzenesulfonamide
CID 27241719
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926
N-[(2-methoxy-4,5-dimethylphenyl)sulfonylmethyl]cyclopropanamine
CID 117036429
1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
CID 117031955
2-methoxy-N,4,5-trimethylbenzenesulfonamide
CID 27243257
2-methoxy-N,N,4,5-tetramethylbenzenesulfonamide
CID 6471319
2-methoxy-4,5-dimethylbenzenesulfonohydrazide
CID 82081811
3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
4-methoxy-N-(2-methoxyethyl)-2,5-dimethylbenzenesulfonamide
CID 15943934
2-methoxy-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43845640

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?
The IUPAC name of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol (CID 117036874) is (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol.
What is the SMILES notation for (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?
The canonical SMILES for (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol is COc1cc(C)c(C)cc1S(=O)(=O)CS.
What is the InChIKey of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?
The InChIKey is CDBQDDSALJUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-7-4-9(13-3)10(5-8(7)2)15(11,12)6-14/h4-5,14H,6H2,1-3H3.
What are the key properties of (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol?
(2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol has a molecular weight of 246.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4,5-dimethylphenyl)sulfonylmethanethiol is sourced from PubChem (CID 117036874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).