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

C10H16N2OS3 — CID 39905896

IUPAC1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCSc1nnc(SCC(=O)C(C)(C)C)s1
InChIInChI=1S/C10H16N2OS3/c1-5-14-8-11-12-9(16-8)15-6-7(13)10(2,3)4/h5-6H2,1-4H3
InChIKeySDKFFFMSRWYBBL-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.36
Rot. Bonds5

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

1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 39905896) has the molecular formula C10H16N2OS3 and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID39905896
Molecular FormulaC10H16N2OS3
Molecular Weight276.45 g/mol
Exact Mass276.04
IUPAC Name1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCCSc1nnc(SCC(=O)C(C)(C)C)s1
InChIInChI=1S/C10H16N2OS3/c1-5-14-8-11-12-9(16-8)15-6-7(13)10(2,3)4/h5-6H2,1-4H3
InChIKeySDKFFFMSRWYBBL-UHFFFAOYSA-N
XLogP3.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 18101219
2-ethylsulfanyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 47094995
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
N-(cyclopropylmethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 46525895
1-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 17455891
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18776443
N-(dicyclopropylmethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47144275
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7737844
N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7692278
2-ethylsulfanyl-5-propyl-1,3,4-thiadiazole
CID 59817036

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 39905896) is 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is CCSc1nnc(SCC(=O)C(C)(C)C)s1.
What is the InChIKey of 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is SDKFFFMSRWYBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS3/c1-5-14-8-11-12-9(16-8)15-6-7(13)10(2,3)4/h5-6H2,1-4H3.
What are the key properties of 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 276.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 39905896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).