1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol

C12H25NS4 — CID 142172883

IUPAC1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol
SMILESCN1C(C)(CS)CC(C)(C)C(S)(S)C1(C)CS
InChIInChI=1S/C12H25NS4/c1-9(2)6-10(3,7-14)13(5)11(4,8-15)12(9,16)17/h14-17H,6-8H2,1-5H3
InChIKeyHCJQCCCXAJYACD-UHFFFAOYSA-N
MW311.61 g/mol
LogP3.28
Rot. Bonds2

About 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol

1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol (PubChem CID 142172883) has the molecular formula C12H25NS4 and a molecular weight of 311.61 g/mol. Its IUPAC name is 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol.

Molecular Properties

Compound Name1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol
PubChem CID142172883
Molecular FormulaC12H25NS4
Molecular Weight311.61 g/mol
Exact Mass311.09
IUPAC Name1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol
SMILESCN1C(C)(CS)CC(C)(C)C(S)(S)C1(C)CS
InChIInChI=1S/C12H25NS4/c1-9(2)6-10(3,7-14)13(5)11(4,8-15)12(9,16)17/h14-17H,6-8H2,1-5H3
InChIKeyHCJQCCCXAJYACD-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol?
The IUPAC name of 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol (CID 142172883) is 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol.
What is the SMILES notation for 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol?
The canonical SMILES for 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol is CN1C(C)(CS)CC(C)(C)C(S)(S)C1(C)CS.
What is the InChIKey of 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol?
The InChIKey is HCJQCCCXAJYACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS4/c1-9(2)6-10(3,7-14)13(5)11(4,8-15)12(9,16)17/h14-17H,6-8H2,1-5H3.
What are the key properties of 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol?
1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol has a molecular weight of 311.61 g/mol, XLogP of 3.28, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,4,6-pentamethyl-2,6-bis(sulfanylmethyl)piperidine-3,3-dithiol is sourced from PubChem (CID 142172883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).