5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione

C16H22N2OS3 — CID 126602394

IUPAC5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCC(O)(Sc1n[nH]c(=S)s1)c1ccccc1
InChIInChI=1S/C16H22N2OS3/c1-2-3-4-5-9-12-16(19,13-10-7-6-8-11-13)22-15-18-17-14(20)21-15/h6-8,10-11,19H,2-5,9,12H2,1H3,(H,17,20)
InChIKeyCFXSILJYEXRHIF-UHFFFAOYSA-N
MW354.57 g/mol
LogP5.50
Rot. Bonds9

About 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione

5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 126602394) has the molecular formula C16H22N2OS3 and a molecular weight of 354.57 g/mol. Its IUPAC name is 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID126602394
Molecular FormulaC16H22N2OS3
Molecular Weight354.57 g/mol
Exact Mass354.09
IUPAC Name5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCC(O)(Sc1n[nH]c(=S)s1)c1ccccc1
InChIInChI=1S/C16H22N2OS3/c1-2-3-4-5-9-12-16(19,13-10-7-6-8-11-13)22-15-18-17-14(20)21-15/h6-8,10-11,19H,2-5,9,12H2,1H3,(H,17,20)
InChIKeyCFXSILJYEXRHIF-UHFFFAOYSA-N
XLogP5.50
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihexadecyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioic acid
CID 67897315
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
1,1-diphenyldodecan-1-amine
CID 19925745
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenylhexan-1-amine
CID 20568221
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
2-phenyldecan-2-amine
CID 63408050
1,2-diphenylheptan-2-ol
CID 139785734
10-phenylnonadecane-1,10-diol
CID 159665017
5-butylhexadecan-5-ylbenzene
CID 173084700

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 126602394) is 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCC(O)(Sc1n[nH]c(=S)s1)c1ccccc1.
What is the InChIKey of 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CFXSILJYEXRHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS3/c1-2-3-4-5-9-12-16(19,13-10-7-6-8-11-13)22-15-18-17-14(20)21-15/h6-8,10-11,19H,2-5,9,12H2,1H3,(H,17,20).
What are the key properties of 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 354.57 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 126602394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).