2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene

C9H11ClO2S — CID 130611614

IUPAC2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
SMILESCOc1ccc(CS(C)=O)cc1Cl
InChIInChI=1S/C9H11ClO2S/c1-12-9-4-3-7(5-8(9)10)6-13(2)11/h3-5H,6H2,1-2H3
InChIKeyQOVHKUQYUXAZNQ-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.23
Rot. Bonds3

About 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene

2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene (PubChem CID 130611614) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
PubChem CID130611614
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
SMILESCOc1ccc(CS(C)=O)cc1Cl
InChIInChI=1S/C9H11ClO2S/c1-12-9-4-3-7(5-8(9)10)6-13(2)11/h3-5H,6H2,1-2H3
InChIKeyQOVHKUQYUXAZNQ-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole
CID 99833081
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
1-(3-chloro-4-methoxyphenyl)-3-sulfanylpropan-2-one
CID 58139123
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene?
The IUPAC name of 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene (CID 130611614) is 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene.
What is the SMILES notation for 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene?
The canonical SMILES for 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene is COc1ccc(CS(C)=O)cc1Cl.
What is the InChIKey of 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene?
The InChIKey is QOVHKUQYUXAZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-12-9-4-3-7(5-8(9)10)6-13(2)11/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene?
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene has a molecular weight of 218.71 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene is sourced from PubChem (CID 130611614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).