3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione

C11H17NS3 — CID 167267062

IUPAC3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESCC(C)(C)CCCNc1c(S)c(=S)c1=S
InChIInChI=1S/C11H17NS3/c1-11(2,3)5-4-6-12-7-8(13)10(15)9(7)14/h12-13H,4-6H2,1-3H3
InChIKeyOVJNMXXMMFDXIA-UHFFFAOYSA-N
MW259.46 g/mol
LogP4.55
Rot. Bonds4

About 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione

3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione (PubChem CID 167267062) has the molecular formula C11H17NS3 and a molecular weight of 259.46 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione
PubChem CID167267062
Molecular FormulaC11H17NS3
Molecular Weight259.46 g/mol
Exact Mass259.05
IUPAC Name3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESCC(C)(C)CCCNc1c(S)c(=S)c1=S
InChIInChI=1S/C11H17NS3/c1-11(2,3)5-4-6-12-7-8(13)10(15)9(7)14/h12-13H,4-6H2,1-3H3
InChIKeyOVJNMXXMMFDXIA-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione (CID 167267062) is 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione is CC(C)(C)CCCNc1c(S)c(=S)c1=S.
What is the InChIKey of 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione?
The InChIKey is OVJNMXXMMFDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS3/c1-11(2,3)5-4-6-12-7-8(13)10(15)9(7)14/h12-13H,4-6H2,1-3H3.
What are the key properties of 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione?
3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione has a molecular weight of 259.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 167267062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).