2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol

C10H18N2S3 — CID 146504277

IUPAC2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol
SMILESCC(C)(CC(C)(C)C(S)S)c1nncs1
InChIInChI=1S/C10H18N2S3/c1-9(2,7-12-11-6-15-7)5-10(3,4)8(13)14/h6,8,13-14H,5H2,1-4H3
InChIKeyCNBRTIQLIPVMEZ-UHFFFAOYSA-N
MW262.47 g/mol
LogP3.42
Rot. Bonds4

About 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol

2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol (PubChem CID 146504277) has the molecular formula C10H18N2S3 and a molecular weight of 262.47 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol
PubChem CID146504277
Molecular FormulaC10H18N2S3
Molecular Weight262.47 g/mol
Exact Mass262.06
IUPAC Name2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol
SMILESCC(C)(CC(C)(C)C(S)S)c1nncs1
InChIInChI=1S/C10H18N2S3/c1-9(2,7-12-11-6-15-7)5-10(3,4)8(13)14/h6,8,13-14H,5H2,1-4H3
InChIKeyCNBRTIQLIPVMEZ-UHFFFAOYSA-N
XLogP3.42
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
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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Related Compounds

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
2-(4,4-Dimethylpentyl)-1,3,4-thiadiazole
CID 59842134
2-(2-Methylbutan-2-yl)-1,3,4-thiadiazole
CID 90878730
2-(2-Methylhexan-2-yl)-1,3,4-thiadiazole
CID 91496089
2-(2-Methyloctan-2-yl)-1,3,4-thiadiazole
CID 117830761
2-(1-Methylcyclobutyl)-1,3,4-thiadiazole
CID 123563090
2-(7-Methyltridecan-7-yl)-1,3,4-thiadiazole
CID 129095793
2-(3-Methylhexan-3-yl)-1,3,4-thiadiazole
CID 131999159
2-(3,3-Dimethyl-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
CID 139525452
2-[1-[1-(Disulfanyl)ethyl]cyclopropyl]-1,3,4-thiadiazole
CID 139525453
2-(3-Methylpentan-3-yl)-1,3,4-thiadiazole
CID 146578577
2-(3,3-Dimethylcyclobutyl)-1,3,4-thiadiazole
CID 153459185

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol?
The IUPAC name of 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol (CID 146504277) is 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol.
What is the SMILES notation for 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol?
The canonical SMILES for 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol is CC(C)(CC(C)(C)C(S)S)c1nncs1.
What is the InChIKey of 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol?
The InChIKey is CNBRTIQLIPVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S3/c1-9(2,7-12-11-6-15-7)5-10(3,4)8(13)14/h6,8,13-14H,5H2,1-4H3.
What are the key properties of 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol?
2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol has a molecular weight of 262.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(1,3,4-thiadiazol-2-yl)pentane-1,1-dithiol is sourced from PubChem (CID 146504277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).