2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone

C12H12N2OS3 — CID 84602735

IUPAC2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCCSc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H12N2OS3/c1-2-16-11-13-14-12(18-11)17-8-10(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyTTXVMFYURBWNQF-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.63
Rot. Bonds6

About 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone

2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 84602735) has the molecular formula C12H12N2OS3 and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID84602735
Molecular FormulaC12H12N2OS3
Molecular Weight296.44 g/mol
Exact Mass296.01
IUPAC Name2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCCSc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C12H12N2OS3/c1-2-16-11-13-14-12(18-11)17-8-10(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyTTXVMFYURBWNQF-UHFFFAOYSA-N
XLogP3.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7692278
3-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2957429
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 55309277
N-[(1R)-1-cyclopropylethyl]-2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 40795223
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2663266
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 7692187
1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 112776297
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
N-(2-bromophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737898
1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 39905896

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (CID 84602735) is 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is CCSc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is TTXVMFYURBWNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS3/c1-2-16-11-13-14-12(18-11)17-8-10(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 296.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 84602735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).