3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol

C9H16N2S4 — CID 115384298

IUPAC3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol
SMILESCSc1nnc(SCCC(C)CCS)s1
InChIInChI=1S/C9H16N2S4/c1-7(3-5-12)4-6-14-9-11-10-8(13-2)15-9/h7,12H,3-6H2,1-2H3
InChIKeyZEPSEZOISPHGPS-UHFFFAOYSA-N
MW280.51 g/mol
LogP3.70
Rot. Bonds7

About 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol

3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol (PubChem CID 115384298) has the molecular formula C9H16N2S4 and a molecular weight of 280.51 g/mol. Its IUPAC name is 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol.

Molecular Properties

Compound Name3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol
PubChem CID115384298
Molecular FormulaC9H16N2S4
Molecular Weight280.51 g/mol
Exact Mass280.02
IUPAC Name3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol
SMILESCSc1nnc(SCCC(C)CCS)s1
InChIInChI=1S/C9H16N2S4/c1-7(3-5-12)4-6-14-9-11-10-8(13-2)15-9/h7,12H,3-6H2,1-2H3
InChIKeyZEPSEZOISPHGPS-UHFFFAOYSA-N
XLogP3.70
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentan-2-amine
CID 115384098
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657
(2R)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 106933430
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292
2-methylsulfanyl-5-propan-2-ylsulfanyl-1,3,4-thiadiazole
CID 20588041
2-(methoxymethylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 22889812
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 78912038
1-(furan-2-yl)-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
CID 115383688
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 115383711
N-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentan-2-amine
CID 115384216
2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 131019948

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol?
The IUPAC name of 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol (CID 115384298) is 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol.
What is the SMILES notation for 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol?
The canonical SMILES for 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol is CSc1nnc(SCCC(C)CCS)s1.
What is the InChIKey of 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol?
The InChIKey is ZEPSEZOISPHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S4/c1-7(3-5-12)4-6-14-9-11-10-8(13-2)15-9/h7,12H,3-6H2,1-2H3.
What are the key properties of 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol?
3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol has a molecular weight of 280.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol is sourced from PubChem (CID 115384298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).