(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol

C13H17NO3S — CID 98754195

IUPAC(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C13H17NO3S/c15-13-9-18(16,17)8-12(13)14-6-5-10-3-1-2-4-11(10)7-14/h1-4,12-13,15H,5-9H2/t12-,13-/m1/s1
InChIKeyIKGQMOBLZRIEQN-CHWSQXEVSA-N
MW267.35 g/mol
LogP0.20
Rot. Bonds1

About (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol (PubChem CID 98754195) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
PubChem CID98754195
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1
InChIInChI=1S/C13H17NO3S/c15-13-9-18(16,17)8-12(13)14-6-5-10-3-1-2-4-11(10)7-14/h1-4,12-13,15H,5-9H2/t12-,13-/m1/s1
InChIKeyIKGQMOBLZRIEQN-CHWSQXEVSA-N
XLogP0.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 21006639
(2S)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 165046428
(1S,2S,4R)-4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclopentan-1-ol
CID 163856851
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-ylpiperidin-3-ol
CID 176799701
(3S,4S)-4-[4-(benzenesulfonyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 97016337
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156502217
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63067209
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl] acetate
CID 168859659

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol (CID 98754195) is (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1.
What is the InChIKey of (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is IKGQMOBLZRIEQN-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-13-9-18(16,17)8-12(13)14-6-5-10-3-1-2-4-11(10)7-14/h1-4,12-13,15H,5-9H2/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 267.35 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 98754195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).