4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid

C11H14ClNO3S2 — CID 87527758

IUPAC4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid
SMILESCc1c(C(=O)S)ccc(Cl)c1CN(C)S(C)(=O)=O
InChIInChI=1S/C11H14ClNO3S2/c1-7-8(11(14)17)4-5-10(12)9(7)6-13(2)18(3,15)16/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyMMKFOUAELCMEIS-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.11
Rot. Bonds4

About 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid

4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid (PubChem CID 87527758) has the molecular formula C11H14ClNO3S2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid
PubChem CID87527758
Molecular FormulaC11H14ClNO3S2
Molecular Weight307.82 g/mol
Exact Mass307.01
IUPAC Name4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid
SMILESCc1c(C(=O)S)ccc(Cl)c1CN(C)S(C)(=O)=O
InChIInChI=1S/C11H14ClNO3S2/c1-7-8(11(14)17)4-5-10(12)9(7)6-13(2)18(3,15)16/h4-5H,6H2,1-3H3,(H,14,17)
InChIKeyMMKFOUAELCMEIS-UHFFFAOYSA-N
XLogP2.11
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid?
The IUPAC name of 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid (CID 87527758) is 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid.
What is the SMILES notation for 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid?
The canonical SMILES for 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid is Cc1c(C(=O)S)ccc(Cl)c1CN(C)S(C)(=O)=O.
What is the InChIKey of 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid?
The InChIKey is MMKFOUAELCMEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S2/c1-7-8(11(14)17)4-5-10(12)9(7)6-13(2)18(3,15)16/h4-5H,6H2,1-3H3,(H,14,17).
What are the key properties of 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid?
4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid has a molecular weight of 307.82 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-3-[[methyl(methylsulfonyl)amino]methyl]benzenecarbothioic S-acid is sourced from PubChem (CID 87527758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).