ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate

C12H22O4S2 — CID 88515400

IUPACditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(S)S
InChIInChI=1S/C12H22O4S2/c1-11(2,3)15-8(13)7(10(17)18)9(14)16-12(4,5)6/h7,10,17-18H,1-6H3
InChIKeyYLSVAYWKJINLHT-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.47
Rot. Bonds3

About ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate

ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate (PubChem CID 88515400) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
PubChem CID88515400
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Nameditert-butyl 2-[bis(sulfanyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(S)S
InChIInChI=1S/C12H22O4S2/c1-11(2,3)15-8(13)7(10(17)18)9(14)16-12(4,5)6/h7,10,17-18H,1-6H3
InChIKeyYLSVAYWKJINLHT-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(sulfanylmethyl)propanedioate
CID 10943652
Dipropan-2-yl 2-[bis(sulfanyl)methyl]propanedioate
CID 24843312
Bis(2-sulfanylethyl) 2-methylpropanedioate
CID 54528962
3-O-tert-butyl 1-O-methyl 2-methyl-2-sulfanylpropanedioate
CID 87301190
Disodium;3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropane-1,1-dithiolate
CID 88515399
[2-Methyl-3-oxo-3-(3-sulfanylpropoxy)propyl] 2-methyl-3-(2-methylpropanoyloxy)propanoate
CID 129193880
Bis(2-methylpropyl) 2-sulfanylpropanedioate
CID 151854419
1-O-ethyl 3-O-propyl 2-(sulfanylmethyl)propanedioate
CID 174535094
Ethyl 2-methyl-3-(3-sulfanylpropanoyloxy)propanoate
CID 174535095
3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate
CID 11964308
tert-Butyl 3-(2-mercaptoethoxy)propanoate
CID 14833116
Tert-butyl 3-sulfanyl-2-(sulfanylmethyl)propanoate
CID 54595404

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate?
The IUPAC name of ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate (CID 88515400) is ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(S)S.
What is the InChIKey of ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate?
The InChIKey is YLSVAYWKJINLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-11(2,3)15-8(13)7(10(17)18)9(14)16-12(4,5)6/h7,10,17-18H,1-6H3.
What are the key properties of ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate?
ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate has a molecular weight of 294.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[bis(sulfanyl)methyl]propanedioate is sourced from PubChem (CID 88515400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).