2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol

C18H34N2S5 — CID 57325166

IUPAC2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol
SMILESCC(C)(CC(C)(C)C(S)S)c1nnc(C(C)(C)CC(C)(C)C(S)S)s1
InChIInChI=1S/C18H34N2S5/c1-15(2,9-17(5,6)13(21)22)11-19-20-12(25-11)16(3,4)10-18(7,8)14(23)24/h13-14,21-24H,9-10H2,1-8H3
InChIKeyONYFAUCLPOFTAG-UHFFFAOYSA-N
MW438.82 g/mol
LogP6.30
Rot. Bonds8

About 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol

2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol (PubChem CID 57325166) has the molecular formula C18H34N2S5 and a molecular weight of 438.82 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol.

Molecular Properties

Compound Name2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol
PubChem CID57325166
Molecular FormulaC18H34N2S5
Molecular Weight438.82 g/mol
Exact Mass438.13
IUPAC Name2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol
SMILESCC(C)(CC(C)(C)C(S)S)c1nnc(C(C)(C)CC(C)(C)C(S)S)s1
InChIInChI=1S/C18H34N2S5/c1-15(2,9-17(5,6)13(21)22)11-19-20-12(25-11)16(3,4)10-18(7,8)14(23)24/h13-14,21-24H,9-10H2,1-8H3
InChIKeyONYFAUCLPOFTAG-UHFFFAOYSA-N
XLogP6.30
TPSA25.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.82
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol?
The IUPAC name of 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol (CID 57325166) is 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol.
What is the SMILES notation for 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol?
The canonical SMILES for 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol is CC(C)(CC(C)(C)C(S)S)c1nnc(C(C)(C)CC(C)(C)C(S)S)s1.
What is the InChIKey of 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol?
The InChIKey is ONYFAUCLPOFTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S5/c1-15(2,9-17(5,6)13(21)22)11-19-20-12(25-11)16(3,4)10-18(7,8)14(23)24/h13-14,21-24H,9-10H2,1-8H3.
What are the key properties of 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol?
2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol has a molecular weight of 438.82 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-[5-[2,4,4-trimethyl-5,5-bis(sulfanyl)pentan-2-yl]-1,3,4-thiadiazol-2-yl]pentane-1,1-dithiol is sourced from PubChem (CID 57325166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).