3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine

C12H18N2O2S — CID 55091795

IUPAC3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H18N2O2S/c1-9-2-3-10(13)8-12(9)14-11-4-6-17(15,16)7-5-11/h2-3,8,11,14H,4-7,13H2,1H3
InChIKeyDVAOPSXYAVTSRL-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.57
Rot. Bonds2

About 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine

3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine (PubChem CID 55091795) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
PubChem CID55091795
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H18N2O2S/c1-9-2-3-10(13)8-12(9)14-11-4-6-17(15,16)7-5-11/h2-3,8,11,14H,4-7,13H2,1H3
InChIKeyDVAOPSXYAVTSRL-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine (CID 55091795) is 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is DVAOPSXYAVTSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-2-3-10(13)8-12(9)14-11-4-6-17(15,16)7-5-11/h2-3,8,11,14H,4-7,13H2,1H3.
What are the key properties of 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine?
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine has a molecular weight of 254.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 55091795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).