ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine

C10H18N2S — CID 142334544

IUPACethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine
SMILESCC.CSNc1cc(C)ccc1N
InChIInChI=1S/C8H12N2S.C2H6/c1-6-3-4-7(9)8(5-6)10-11-2;1-2/h3-5,10H,9H2,1-2H3;1-2H3
InChIKeyCQUVAZSVQANZJE-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.29
Rot. Bonds2

About ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine

ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine (PubChem CID 142334544) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Nameethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine
PubChem CID142334544
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Nameethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine
SMILESCC.CSNc1cc(C)ccc1N
InChIInChI=1S/C8H12N2S.C2H6/c1-6-3-4-7(9)8(5-6)10-11-2;1-2/h3-5,10H,9H2,1-2H3;1-2H3
InChIKeyCQUVAZSVQANZJE-UHFFFAOYSA-N
XLogP3.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine?
The IUPAC name of ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine (CID 142334544) is ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine?
The canonical SMILES for ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine is CC.CSNc1cc(C)ccc1N.
What is the InChIKey of ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine?
The InChIKey is CQUVAZSVQANZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S.C2H6/c1-6-3-4-7(9)8(5-6)10-11-2;1-2/h3-5,10H,9H2,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine?
ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine has a molecular weight of 198.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-N-methylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 142334544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).