2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate

C6H7FN2O2S3 — CID 118215254

IUPAC2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
SMILESO=C(CSc1n[nH]c(=S)s1)OCCF
InChIInChI=1S/C6H7FN2O2S3/c7-1-2-11-4(10)3-13-6-9-8-5(12)14-6/h1-3H2,(H,8,12)
InChIKeyAVGHQHQGTRWZMH-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.81
Rot. Bonds5

About 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate

2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate (PubChem CID 118215254) has the molecular formula C6H7FN2O2S3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
PubChem CID118215254
Molecular FormulaC6H7FN2O2S3
Molecular Weight254.33 g/mol
Exact Mass253.97
IUPAC Name2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
SMILESO=C(CSc1n[nH]c(=S)s1)OCCF
InChIInChI=1S/C6H7FN2O2S3/c7-1-2-11-4(10)3-13-6-9-8-5(12)14-6/h1-3H2,(H,8,12)
InChIKeyAVGHQHQGTRWZMH-UHFFFAOYSA-N
XLogP1.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
CID 118391999
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
CID 139686748
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
dihexadecyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanedioate
CID 15046804
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
CID 173407760
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
sodium;hydride;2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethanesulfonic acid
CID 173424258
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 820353
N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 124608802

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
The IUPAC name of 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate (CID 118215254) is 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate is O=C(CSc1n[nH]c(=S)s1)OCCF.
What is the InChIKey of 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
The InChIKey is AVGHQHQGTRWZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2S3/c7-1-2-11-4(10)3-13-6-9-8-5(12)14-6/h1-3H2,(H,8,12).
What are the key properties of 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate has a molecular weight of 254.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 118215254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).