ditert-butyl 2-(sulfanylmethyl)pentanedioate

C14H26O4S — CID 54099863

IUPACditert-butyl 2-(sulfanylmethyl)pentanedioate
SMILESCC(C)(C)OC(=O)CCC(CS)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4S/c1-13(2,3)17-11(15)8-7-10(9-19)12(16)18-14(4,5)6/h10,19H,7-9H2,1-6H3
InChIKeyMZUHHQPGUIZJOZ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.00
Rot. Bonds5

About ditert-butyl 2-(sulfanylmethyl)pentanedioate

ditert-butyl 2-(sulfanylmethyl)pentanedioate (PubChem CID 54099863) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is ditert-butyl 2-(sulfanylmethyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(sulfanylmethyl)pentanedioate
PubChem CID54099863
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Nameditert-butyl 2-(sulfanylmethyl)pentanedioate
SMILESCC(C)(C)OC(=O)CCC(CS)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4S/c1-13(2,3)17-11(15)8-7-10(9-19)12(16)18-14(4,5)6/h10,19H,7-9H2,1-6H3
InChIKeyMZUHHQPGUIZJOZ-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
tert-butyl 4-methylpentanoate
CID 14724205
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
CID 18418070
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(sulfanylmethyl)pentanedioate?
The IUPAC name of ditert-butyl 2-(sulfanylmethyl)pentanedioate (CID 54099863) is ditert-butyl 2-(sulfanylmethyl)pentanedioate.
What is the SMILES notation for ditert-butyl 2-(sulfanylmethyl)pentanedioate?
The canonical SMILES for ditert-butyl 2-(sulfanylmethyl)pentanedioate is CC(C)(C)OC(=O)CCC(CS)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(sulfanylmethyl)pentanedioate?
The InChIKey is MZUHHQPGUIZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-13(2,3)17-11(15)8-7-10(9-19)12(16)18-14(4,5)6/h10,19H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 2-(sulfanylmethyl)pentanedioate?
ditert-butyl 2-(sulfanylmethyl)pentanedioate has a molecular weight of 290.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(sulfanylmethyl)pentanedioate is sourced from PubChem (CID 54099863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).