1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one

C11H13NOS — CID 107028048

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H13NOS/c1-8(14)11(13)12-6-9-4-2-3-5-10(9)7-12/h2-5,8,14H,6-7H2,1H3
InChIKeyFSYNPWRKPAJBFO-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.85
Rot. Bonds1

About 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one

1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one (PubChem CID 107028048) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
PubChem CID107028048
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C11H13NOS/c1-8(14)11(13)12-6-9-4-2-3-5-10(9)7-12/h2-5,8,14H,6-7H2,1H3
InChIKeyFSYNPWRKPAJBFO-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
CID 71395054
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one (CID 107028048) is 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one is CC(S)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one?
The InChIKey is FSYNPWRKPAJBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8(14)11(13)12-6-9-4-2-3-5-10(9)7-12/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one?
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one has a molecular weight of 207.30 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one is sourced from PubChem (CID 107028048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).