5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C14H26N2S3 — CID 2818227

IUPAC5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C14H26N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)
InChIKeyWSYQMMUOSGMAAH-UHFFFAOYSA-N
MW318.58 g/mol
LogP6.21
Rot. Bonds12

About 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2818227) has the molecular formula C14H26N2S3 and a molecular weight of 318.58 g/mol. Its IUPAC name is 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID2818227
Molecular FormulaC14H26N2S3
Molecular Weight318.58 g/mol
Exact Mass318.13
IUPAC Name5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C14H26N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17)
InChIKeyWSYQMMUOSGMAAH-UHFFFAOYSA-N
XLogP6.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 820353
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
CID 139686748
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
CID 173407760
5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 18711572
5-(3,6,6-trimethylheptylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 14251310
ethane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 170572399

Frequently Asked Questions

What is the IUPAC name of 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 2818227) is 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is WSYQMMUOSGMAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-16-15-13(17)19-14/h2-12H2,1H3,(H,15,17).
What are the key properties of 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 318.58 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2818227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).