ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate

C16H22O4S — CID 138570997

IUPACditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccc(S)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O4S/c1-15(2,3)19-13(17)11-8-7-10(21)9-12(11)14(18)20-16(4,5)6/h7-9,21H,1-6H3
InChIKeyNJHAMNJJPVCBFS-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.89
Rot. Bonds2

About ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate

ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate (PubChem CID 138570997) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
PubChem CID138570997
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Nameditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccc(S)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O4S/c1-15(2,3)19-13(17)11-8-7-10(21)9-12(11)14(18)20-16(4,5)6/h7-9,21H,1-6H3
InChIKeyNJHAMNJJPVCBFS-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.89
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

tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
CID 100990281
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate (CID 138570997) is ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate is CC(C)(C)OC(=O)c1ccc(S)cc1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate?
The InChIKey is NJHAMNJJPVCBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-15(2,3)19-13(17)11-8-7-10(21)9-12(11)14(18)20-16(4,5)6/h7-9,21H,1-6H3.
What are the key properties of ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate?
ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 138570997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).