7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H24O5S — CID 138570885

IUPAC7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=O)SCC1C2CCC1C(C(=O)OC(C)(C)C)C2C(=O)O
InChIInChI=1S/C16H24O5S/c1-8(17)22-7-11-9-5-6-10(11)13(12(9)14(18)19)15(20)21-16(2,3)4/h9-13H,5-7H2,1-4H3,(H,18,19)
InChIKeyQZDIKVZGTAPHIP-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.58
Rot. Bonds4

About 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 138570885) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID138570885
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=O)SCC1C2CCC1C(C(=O)OC(C)(C)C)C2C(=O)O
InChIInChI=1S/C16H24O5S/c1-8(17)22-7-11-9-5-6-10(11)13(12(9)14(18)19)15(20)21-16(2,3)4/h9-13H,5-7H2,1-4H3,(H,18,19)
InChIKeyQZDIKVZGTAPHIP-UHFFFAOYSA-N
XLogP2.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
tert-butyl 1-(acetylsulfanylmethyl)piperidine-4-carboxylate
CID 150933805
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
CID 18953003
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate
CID 139880192
tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 14300224
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157

Frequently Asked Questions

What is the IUPAC name of 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 138570885) is 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(=O)SCC1C2CCC1C(C(=O)OC(C)(C)C)C2C(=O)O.
What is the InChIKey of 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QZDIKVZGTAPHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-8(17)22-7-11-9-5-6-10(11)13(12(9)14(18)19)15(20)21-16(2,3)4/h9-13H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 328.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 138570885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).