dimethyl 2,4-bis(sulfanyl)pentanedioate

C7H12O4S2 — CID 59141618

IUPACdimethyl 2,4-bis(sulfanyl)pentanedioate
SMILESCOC(=O)C(S)CC(S)C(=O)OC
InChIInChI=1S/C7H12O4S2/c1-10-6(8)4(12)3-5(13)7(9)11-2/h4-5,12-13H,3H2,1-2H3
InChIKeyNJMTUTWPQPPRBW-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.32
Rot. Bonds4

About dimethyl 2,4-bis(sulfanyl)pentanedioate

dimethyl 2,4-bis(sulfanyl)pentanedioate (PubChem CID 59141618) has the molecular formula C7H12O4S2 and a molecular weight of 224.30 g/mol. Its IUPAC name is dimethyl 2,4-bis(sulfanyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2,4-bis(sulfanyl)pentanedioate
PubChem CID59141618
Molecular FormulaC7H12O4S2
Molecular Weight224.30 g/mol
Exact Mass224.02
IUPAC Namedimethyl 2,4-bis(sulfanyl)pentanedioate
SMILESCOC(=O)C(S)CC(S)C(=O)OC
InChIInChI=1S/C7H12O4S2/c1-10-6(8)4(12)3-5(13)7(9)11-2/h4-5,12-13H,3H2,1-2H3
InChIKeyNJMTUTWPQPPRBW-UHFFFAOYSA-N
XLogP0.32
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate
CID 91074809
methyl 2-sulfanylundecanoate
CID 90343263
methyl 2-iodo-2-sulfanylacetate
CID 140524293
5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid
CID 90767518
methyl 2,4,4-triiodobutanoate
CID 13086506
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl 5-methyl-3-oxo-2-sulfanylhexanoate
CID 88782619
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
CID 58391087
CID 58391087

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-bis(sulfanyl)pentanedioate?
The IUPAC name of dimethyl 2,4-bis(sulfanyl)pentanedioate (CID 59141618) is dimethyl 2,4-bis(sulfanyl)pentanedioate.
What is the SMILES notation for dimethyl 2,4-bis(sulfanyl)pentanedioate?
The canonical SMILES for dimethyl 2,4-bis(sulfanyl)pentanedioate is COC(=O)C(S)CC(S)C(=O)OC.
What is the InChIKey of dimethyl 2,4-bis(sulfanyl)pentanedioate?
The InChIKey is NJMTUTWPQPPRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S2/c1-10-6(8)4(12)3-5(13)7(9)11-2/h4-5,12-13H,3H2,1-2H3.
What are the key properties of dimethyl 2,4-bis(sulfanyl)pentanedioate?
dimethyl 2,4-bis(sulfanyl)pentanedioate has a molecular weight of 224.30 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-bis(sulfanyl)pentanedioate is sourced from PubChem (CID 59141618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).