5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C14H16N2S3 — CID 139671633

IUPAC5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESC=Cc1cccc(CCCCSc2n[nH]c(=S)s2)c1
InChIInChI=1S/C14H16N2S3/c1-2-11-7-5-8-12(10-11)6-3-4-9-18-14-16-15-13(17)19-14/h2,5,7-8,10H,1,3-4,6,9H2,(H,15,17)
InChIKeyYPPQQCUFLKFNKS-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.96
Rot. Bonds7

About 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671633) has the molecular formula C14H16N2S3 and a molecular weight of 308.50 g/mol. Its IUPAC name is 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671633
Molecular FormulaC14H16N2S3
Molecular Weight308.50 g/mol
Exact Mass308.05
IUPAC Name5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESC=Cc1cccc(CCCCSc2n[nH]c(=S)s2)c1
InChIInChI=1S/C14H16N2S3/c1-2-11-7-5-8-12(10-11)6-3-4-9-18-14-16-15-13(17)19-14/h2,5,7-8,10H,1,3-4,6,9H2,(H,15,17)
InChIKeyYPPQQCUFLKFNKS-UHFFFAOYSA-N
XLogP4.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671633) is 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is C=Cc1cccc(CCCCSc2n[nH]c(=S)s2)c1.
What is the InChIKey of 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YPPQQCUFLKFNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S3/c1-2-11-7-5-8-12(10-11)6-3-4-9-18-14-16-15-13(17)19-14/h2,5,7-8,10H,1,3-4,6,9H2,(H,15,17).
What are the key properties of 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 308.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).