2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

C12H17NO2S2 — CID 53245371

IUPAC2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESCc1ccccc1CN1CCSCCS1(=O)=O
InChIInChI=1S/C12H17NO2S2/c1-11-4-2-3-5-12(11)10-13-6-7-16-8-9-17(13,14)15/h2-5H,6-10H2,1H3
InChIKeyAMBJJSUJKKOTLX-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.87
Rot. Bonds2

About 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (PubChem CID 53245371) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
PubChem CID53245371
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESCc1ccccc1CN1CCSCCS1(=O)=O
InChIInChI=1S/C12H17NO2S2/c1-11-4-2-3-5-12(11)10-13-6-7-16-8-9-17(13,14)15/h2-5H,6-10H2,1H3
InChIKeyAMBJJSUJKKOTLX-UHFFFAOYSA-N
XLogP1.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The IUPAC name of 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (CID 53245371) is 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is Cc1ccccc1CN1CCSCCS1(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The InChIKey is AMBJJSUJKKOTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-11-4-2-3-5-12(11)10-13-6-7-16-8-9-17(13,14)15/h2-5H,6-10H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide has a molecular weight of 271.41 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is sourced from PubChem (CID 53245371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).