2-(2-methoxyphenyl)sulfanylpropanedioate

C10H8O5S-2 — CID 19934779

IUPAC2-(2-methoxyphenyl)sulfanylpropanedioate
SMILESCOc1ccccc1SC(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H10O5S/c1-15-6-4-2-3-5-7(6)16-8(9(11)12)10(13)14/h2-5,8H,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyBNOYRPYJHHKYKN-UHFFFAOYSA-L
MW240.24 g/mol
LogP-1.34
Rot. Bonds5

About 2-(2-methoxyphenyl)sulfanylpropanedioate

2-(2-methoxyphenyl)sulfanylpropanedioate (PubChem CID 19934779) has the molecular formula C10H8O5S-2 and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanylpropanedioate.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanylpropanedioate
PubChem CID19934779
Molecular FormulaC10H8O5S-2
Molecular Weight240.24 g/mol
Exact Mass240.01
IUPAC Name2-(2-methoxyphenyl)sulfanylpropanedioate
SMILESCOc1ccccc1SC(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H10O5S/c1-15-6-4-2-3-5-7(6)16-8(9(11)12)10(13)14/h2-5,8H,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyBNOYRPYJHHKYKN-UHFFFAOYSA-L
XLogP-1.34
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylbutanoic acid
CID 67266710
(2S)-N-tert-butyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214605
1,3-bis[(2-methoxyphenyl)sulfanyl]urea
CID 123582415
(2R)-N-cyclopropyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214634
2-(2-methoxyphenyl)-2-phenylacetate
CID 57353343
1-methoxy-2-[(2-methoxyphenyl)tetrasulfanyl]benzene
CID 54020197
2-methoxybenzoate;hydrochloride
CID 18793456
(2S)-N-cyclopentyl-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214627
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
S-(2-methoxyphenyl) 4-methylbenzenecarbothioate
CID 71424102
1-methoxy-2-(methyldisulfanyl)benzene
CID 22419793
(2S)-N-(ethylcarbamoyl)-2-(2-methoxyphenyl)sulfanylpropanamide
CID 94214626

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanylpropanedioate?
The IUPAC name of 2-(2-methoxyphenyl)sulfanylpropanedioate (CID 19934779) is 2-(2-methoxyphenyl)sulfanylpropanedioate.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanylpropanedioate?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanylpropanedioate is COc1ccccc1SC(C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(2-methoxyphenyl)sulfanylpropanedioate?
The InChIKey is BNOYRPYJHHKYKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10O5S/c1-15-6-4-2-3-5-7(6)16-8(9(11)12)10(13)14/h2-5,8H,1H3,(H,11,12)(H,13,14)/p-2.
What are the key properties of 2-(2-methoxyphenyl)sulfanylpropanedioate?
2-(2-methoxyphenyl)sulfanylpropanedioate has a molecular weight of 240.24 g/mol, XLogP of -1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanylpropanedioate is sourced from PubChem (CID 19934779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).