4-ethylsulfanylbutane-1,2-diamine

C6H16N2S — CID 116503979

IUPAC4-ethylsulfanylbutane-1,2-diamine
SMILESCCSCCC(N)CN
InChIInChI=1S/C6H16N2S/c1-2-9-4-3-6(8)5-7/h6H,2-5,7-8H2,1H3
InChIKeyAWTZBNYRTCEXMS-UHFFFAOYSA-N
MW148.27 g/mol
LogP0.42
Rot. Bonds5

About 4-ethylsulfanylbutane-1,2-diamine

4-ethylsulfanylbutane-1,2-diamine (PubChem CID 116503979) has the molecular formula C6H16N2S and a molecular weight of 148.27 g/mol. Its IUPAC name is 4-ethylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfanylbutane-1,2-diamine
PubChem CID116503979
Molecular FormulaC6H16N2S
Molecular Weight148.27 g/mol
Exact Mass148.10
IUPAC Name4-ethylsulfanylbutane-1,2-diamine
SMILESCCSCCC(N)CN
InChIInChI=1S/C6H16N2S/c1-2-9-4-3-6(8)5-7/h6H,2-5,7-8H2,1H3
InChIKeyAWTZBNYRTCEXMS-UHFFFAOYSA-N
XLogP0.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbutane-1,2-diamine?
The IUPAC name of 4-ethylsulfanylbutane-1,2-diamine (CID 116503979) is 4-ethylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 4-ethylsulfanylbutane-1,2-diamine?
The canonical SMILES for 4-ethylsulfanylbutane-1,2-diamine is CCSCCC(N)CN.
What is the InChIKey of 4-ethylsulfanylbutane-1,2-diamine?
The InChIKey is AWTZBNYRTCEXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-2-9-4-3-6(8)5-7/h6H,2-5,7-8H2,1H3.
What are the key properties of 4-ethylsulfanylbutane-1,2-diamine?
4-ethylsulfanylbutane-1,2-diamine has a molecular weight of 148.27 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 116503979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).