S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate

C12H15NOS — CID 71395054

IUPACS-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
SMILESCC(C)SC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NOS/c1-9(2)15-12(14)13-7-10-5-3-4-6-11(10)8-13/h3-6,9H,7-8H2,1-2H3
InChIKeyYGXPRVNRQASRPA-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.26
Rot. Bonds1

About S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate

S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate (PubChem CID 71395054) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate.

Molecular Properties

Compound NameS-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
PubChem CID71395054
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC NameS-propan-2-yl 1,3-dihydroisoindole-2-carbothioate
SMILESCC(C)SC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H15NOS/c1-9(2)15-12(14)13-7-10-5-3-4-6-11(10)8-13/h3-6,9H,7-8H2,1-2H3
InChIKeyYGXPRVNRQASRPA-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
(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
1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
CID 135376922
3-(1,3-dihydroisoindol-2-yl)-2-methyl-3-oxopropanenitrile
CID 62231351
S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
CID 166512227
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate?
The IUPAC name of S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate (CID 71395054) is S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate.
What is the SMILES notation for S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate?
The canonical SMILES for S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate is CC(C)SC(=O)N1Cc2ccccc2C1.
What is the InChIKey of S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate?
The InChIKey is YGXPRVNRQASRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9(2)15-12(14)13-7-10-5-3-4-6-11(10)8-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate?
S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate has a molecular weight of 221.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 1,3-dihydroisoindole-2-carbothioate is sourced from PubChem (CID 71395054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).