2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine

C9H22N2S2 — CID 146886349

IUPAC2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine
SMILESCCCCC(NSC)C(C)NSC
InChIInChI=1S/C9H22N2S2/c1-5-6-7-9(11-13-4)8(2)10-12-3/h8-11H,5-7H2,1-4H3
InChIKeySWWJOBXWNNBRML-UHFFFAOYSA-N
MW222.42 g/mol
LogP2.67
Rot. Bonds8

About 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine

2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine (PubChem CID 146886349) has the molecular formula C9H22N2S2 and a molecular weight of 222.42 g/mol. Its IUPAC name is 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine
PubChem CID146886349
Molecular FormulaC9H22N2S2
Molecular Weight222.42 g/mol
Exact Mass222.12
IUPAC Name2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine
SMILESCCCCC(NSC)C(C)NSC
InChIInChI=1S/C9H22N2S2/c1-5-6-7-9(11-13-4)8(2)10-12-3/h8-11H,5-7H2,1-4H3
InChIKeySWWJOBXWNNBRML-UHFFFAOYSA-N
XLogP2.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine?
The IUPAC name of 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine (CID 146886349) is 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine is CCCCC(NSC)C(C)NSC.
What is the InChIKey of 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine?
The InChIKey is SWWJOBXWNNBRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S2/c1-5-6-7-9(11-13-4)8(2)10-12-3/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine?
2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine has a molecular weight of 222.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(methylsulfanyl)heptane-2,3-diamine is sourced from PubChem (CID 146886349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).