S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate

C13H14O3S — CID 12541345

IUPACS-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate
SMILESCOc1cccc2c1CCC(=O)C2C(=O)SC
InChIInChI=1S/C13H14O3S/c1-16-11-5-3-4-9-8(11)6-7-10(14)12(9)13(15)17-2/h3-5,12H,6-7H2,1-2H3
InChIKeyZXIIWLZYWZEGTO-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.18
Rot. Bonds2

About S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate

S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate (PubChem CID 12541345) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate.

Molecular Properties

Compound NameS-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate
PubChem CID12541345
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC NameS-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate
SMILESCOc1cccc2c1CCC(=O)C2C(=O)SC
InChIInChI=1S/C13H14O3S/c1-16-11-5-3-4-9-8(11)6-7-10(14)12(9)13(15)17-2/h3-5,12H,6-7H2,1-2H3
InChIKeyZXIIWLZYWZEGTO-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
methyl (1R)-5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 124559713
methyl 5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 11311593
2-fluoro-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 105481651
8-methoxy-1-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 135041499
2-amino-2-(4-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 83910520
1-cyclopentyl-5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115058091
[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10535755
(2S)-2-amino-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 119317459
ethyl 2-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetate
CID 125464098
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
CID 10730003
5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 63822286

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate?
The IUPAC name of S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate (CID 12541345) is S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate.
What is the SMILES notation for S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate?
The canonical SMILES for S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate is COc1cccc2c1CCC(=O)C2C(=O)SC.
What is the InChIKey of S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate?
The InChIKey is ZXIIWLZYWZEGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-16-11-5-3-4-9-8(11)6-7-10(14)12(9)13(15)17-2/h3-5,12H,6-7H2,1-2H3.
What are the key properties of S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate?
S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate has a molecular weight of 250.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate is sourced from PubChem (CID 12541345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).