5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C7H12N2S3 — CID 18711572

IUPAC5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(CC)Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H12N2S3/c1-3-5(4-2)11-7-9-8-6(10)12-7/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyVNJARDMVOSXASH-UHFFFAOYSA-N
MW220.39 g/mol
LogP3.48
Rot. Bonds4

About 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 18711572) has the molecular formula C7H12N2S3 and a molecular weight of 220.39 g/mol. Its IUPAC name is 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID18711572
Molecular FormulaC7H12N2S3
Molecular Weight220.39 g/mol
Exact Mass220.02
IUPAC Name5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(CC)Sc1n[nH]c(=S)s1
InChIInChI=1S/C7H12N2S3/c1-3-5(4-2)11-7-9-8-6(10)12-7/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyVNJARDMVOSXASH-UHFFFAOYSA-N
XLogP3.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 21357250
ethane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 170572399
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 820353
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
CID 15046804
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
4-O-(2-ethylheptyl) 1-O-(2-ethylhexyl) 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
CID 156870346
5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14251310

Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 18711572) is 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCC(CC)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VNJARDMVOSXASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S3/c1-3-5(4-2)11-7-9-8-6(10)12-7/h5H,3-4H2,1-2H3,(H,8,10).
What are the key properties of 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 220.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18711572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).