S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate

C13H10O3S2 — CID 6933857

IUPACS-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate
SMILESO=C(Sc1cccs1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C13H10O3S2/c14-13(18-12-6-3-7-17-12)11-8-15-9-4-1-2-5-10(9)16-11/h1-7,11H,8H2/t11-/m1/s1
InChIKeyYLUSACHFBSJBKZ-LLVKDONJSA-N
MW278.35 g/mol
LogP3.21
Rot. Bonds2

About S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate

S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate (PubChem CID 6933857) has the molecular formula C13H10O3S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate.

Molecular Properties

Compound NameS-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate
PubChem CID6933857
Molecular FormulaC13H10O3S2
Molecular Weight278.35 g/mol
Exact Mass278.01
IUPAC NameS-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate
SMILESO=C(Sc1cccs1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C13H10O3S2/c14-13(18-12-6-3-7-17-12)11-8-15-9-4-1-2-5-10(9)16-11/h1-7,11H,8H2/t11-/m1/s1
InChIKeyYLUSACHFBSJBKZ-LLVKDONJSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
N-cyclopropyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134004472
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108744134
(3S)-N-(2-thiophen-2-ylethyl)-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41118382
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121085294
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893

Frequently Asked Questions

What is the IUPAC name of S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate?
The IUPAC name of S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate (CID 6933857) is S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate.
What is the SMILES notation for S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate?
The canonical SMILES for S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate is O=C(Sc1cccs1)[C@H]1COc2ccccc2O1.
What is the InChIKey of S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate?
The InChIKey is YLUSACHFBSJBKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H10O3S2/c14-13(18-12-6-3-7-17-12)11-8-15-9-4-1-2-5-10(9)16-11/h1-7,11H,8H2/t11-/m1/s1.
What are the key properties of S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate?
S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate has a molecular weight of 278.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-thiophen-2-yl (3R)-2,3-dihydro-1,4-benzodioxine-3-carbothioate is sourced from PubChem (CID 6933857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).