methyl 3,4-bis(sulfanyl)butanoate

C5H10O2S2 — CID 91340238

IUPACmethyl 3,4-bis(sulfanyl)butanoate
SMILESCOC(=O)CC(S)CS
InChIInChI=1S/C5H10O2S2/c1-7-5(6)2-4(9)3-8/h4,8-9H,2-3H2,1H3
InChIKeyDQLQFHRACPLZIE-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.78
Rot. Bonds3

About methyl 3,4-bis(sulfanyl)butanoate

methyl 3,4-bis(sulfanyl)butanoate (PubChem CID 91340238) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is methyl 3,4-bis(sulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-bis(sulfanyl)butanoate
PubChem CID91340238
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Namemethyl 3,4-bis(sulfanyl)butanoate
SMILESCOC(=O)CC(S)CS
InChIInChI=1S/C5H10O2S2/c1-7-5(6)2-4(9)3-8/h4,8-9H,2-3H2,1H3
InChIKeyDQLQFHRACPLZIE-UHFFFAOYSA-N
XLogP0.78
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-dichloropropanoate
CID 522760
(2R)-2-[[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]amino]-3-sulfanylpropanoic acid
CID 54045483
methyl 3,4-dimethylpentanoate
CID 554058
dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
CID 10691777
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 5-chloro-3-propan-2-ylpent-4-enoate
CID 171036575
2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate
CID 174834058

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(sulfanyl)butanoate?
The IUPAC name of methyl 3,4-bis(sulfanyl)butanoate (CID 91340238) is methyl 3,4-bis(sulfanyl)butanoate.
What is the SMILES notation for methyl 3,4-bis(sulfanyl)butanoate?
The canonical SMILES for methyl 3,4-bis(sulfanyl)butanoate is COC(=O)CC(S)CS.
What is the InChIKey of methyl 3,4-bis(sulfanyl)butanoate?
The InChIKey is DQLQFHRACPLZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-7-5(6)2-4(9)3-8/h4,8-9H,2-3H2,1H3.
What are the key properties of methyl 3,4-bis(sulfanyl)butanoate?
methyl 3,4-bis(sulfanyl)butanoate has a molecular weight of 166.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(sulfanyl)butanoate is sourced from PubChem (CID 91340238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).