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'}

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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).