2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine

C9H14N2S2 — CID 22278031

IUPAC2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine
SMILESCSC(SC)c1c(N)cccc1N
InChIInChI=1S/C9H14N2S2/c1-12-9(13-2)8-6(10)4-3-5-7(8)11/h3-5,9H,10-11H2,1-2H3
InChIKeyBVBIRPVAWJYPDI-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.58
Rot. Bonds3

About 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine

2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine (PubChem CID 22278031) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine
PubChem CID22278031
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine
SMILESCSC(SC)c1c(N)cccc1N
InChIInChI=1S/C9H14N2S2/c1-12-9(13-2)8-6(10)4-3-5-7(8)11/h3-5,9H,10-11H2,1-2H3
InChIKeyBVBIRPVAWJYPDI-UHFFFAOYSA-N
XLogP2.58
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine?
The IUPAC name of 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine (CID 22278031) is 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine is CSC(SC)c1c(N)cccc1N.
What is the InChIKey of 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine?
The InChIKey is BVBIRPVAWJYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-12-9(13-2)8-6(10)4-3-5-7(8)11/h3-5,9H,10-11H2,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine?
2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine has a molecular weight of 214.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 22278031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).