(2-methylphenyl)methyl methylsulfonylmethanimidothioate

C10H13NO2S2 — CID 142054914

IUPAC(2-methylphenyl)methyl methylsulfonylmethanimidothioate
SMILES[H]/N=C(\SCc1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C10H13NO2S2/c1-8-5-3-4-6-9(8)7-14-10(11)15(2,12)13/h3-6,11H,7H2,1-2H3/b11-10+
InChIKeyNIZSXROKXMLNMB-ZHACJKMWSA-N
MW243.35 g/mol
LogP2.21
Rot. Bonds2

About (2-methylphenyl)methyl methylsulfonylmethanimidothioate

(2-methylphenyl)methyl methylsulfonylmethanimidothioate (PubChem CID 142054914) has the molecular formula C10H13NO2S2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2-methylphenyl)methyl methylsulfonylmethanimidothioate.

Molecular Properties

Compound Name(2-methylphenyl)methyl methylsulfonylmethanimidothioate
PubChem CID142054914
Molecular FormulaC10H13NO2S2
Molecular Weight243.35 g/mol
Exact Mass243.04
IUPAC Name(2-methylphenyl)methyl methylsulfonylmethanimidothioate
SMILES[H]/N=C(\SCc1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C10H13NO2S2/c1-8-5-3-4-6-9(8)7-14-10(11)15(2,12)13/h3-6,11H,7H2,1-2H3/b11-10+
InChIKeyNIZSXROKXMLNMB-ZHACJKMWSA-N
XLogP2.21
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl methylsulfonylmethanimidothioate?
The IUPAC name of (2-methylphenyl)methyl methylsulfonylmethanimidothioate (CID 142054914) is (2-methylphenyl)methyl methylsulfonylmethanimidothioate.
What is the SMILES notation for (2-methylphenyl)methyl methylsulfonylmethanimidothioate?
The canonical SMILES for (2-methylphenyl)methyl methylsulfonylmethanimidothioate is [H]/N=C(\SCc1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2-methylphenyl)methyl methylsulfonylmethanimidothioate?
The InChIKey is NIZSXROKXMLNMB-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NO2S2/c1-8-5-3-4-6-9(8)7-14-10(11)15(2,12)13/h3-6,11H,7H2,1-2H3/b11-10+.
What are the key properties of (2-methylphenyl)methyl methylsulfonylmethanimidothioate?
(2-methylphenyl)methyl methylsulfonylmethanimidothioate has a molecular weight of 243.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl methylsulfonylmethanimidothioate is sourced from PubChem (CID 142054914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).