(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

C14H14N2OS2 — CID 41095867

IUPAC(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nncs1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H14N2OS2/c1-9(19-14-16-15-8-18-14)13(17)12-6-5-10-3-2-4-11(10)7-12/h5-9H,2-4H2,1H3/t9-/m0/s1
InChIKeyUOTCFVPSIPEKKF-VIFPVBQESA-N
MW290.41 g/mol
LogP3.39
Rot. Bonds4

About (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (PubChem CID 41095867) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
PubChem CID41095867
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nncs1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H14N2OS2/c1-9(19-14-16-15-8-18-14)13(17)12-6-5-10-3-2-4-11(10)7-12/h5-9H,2-4H2,1H3/t9-/m0/s1
InChIKeyUOTCFVPSIPEKKF-VIFPVBQESA-N
XLogP3.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 51682190
(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 8934282
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7865199
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 95035524
2-methyl-N-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoyl]phenyl]propanamide
CID 17442157
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7857448
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 112817769
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42986060
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (CID 41095867) is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is C[C@H](Sc1nncs1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is UOTCFVPSIPEKKF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-9(19-14-16-15-8-18-14)13(17)12-6-5-10-3-2-4-11(10)7-12/h5-9H,2-4H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 41095867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).