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

C12H13ClN2S3 — CID 139671601

IUPAC5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN2S3/c13-10-6-4-9(5-7-10)3-1-2-8-17-12-15-14-11(16)18-12/h4-7H,1-3,8H2,(H,14,16)
InChIKeyUGJWNXBOIQMITC-UHFFFAOYSA-N
MW316.90 g/mol
LogP4.97
Rot. Bonds6

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

5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671601) has the molecular formula C12H13ClN2S3 and a molecular weight of 316.90 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671601
Molecular FormulaC12H13ClN2S3
Molecular Weight316.90 g/mol
Exact Mass315.99
IUPAC Name5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN2S3/c13-10-6-4-9(5-7-10)3-1-2-8-17-12-15-14-11(16)18-12/h4-7H,1-3,8H2,(H,14,16)
InChIKeyUGJWNXBOIQMITC-UHFFFAOYSA-N
XLogP4.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.90
LogP ≤ 54.97
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-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671601) is 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCCCCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is UGJWNXBOIQMITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S3/c13-10-6-4-9(5-7-10)3-1-2-8-17-12-15-14-11(16)18-12/h4-7H,1-3,8H2,(H,14,16).
What are the key properties of 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 316.90 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).