O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate

C16H17NO3S — CID 131739540

IUPACO-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate
SMILESCC(=S)OC1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO3S/c1-10(21)20-12-8-6-11(7-9-12)17-15(18)13-4-2-3-5-14(13)16(17)19/h2-5,11-12H,6-9H2,1H3
InChIKeyXWPSZYCASBWKLC-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.96
Rot. Bonds2

About O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate

O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate (PubChem CID 131739540) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate.

Molecular Properties

Compound NameO-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate
PubChem CID131739540
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameO-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate
SMILESCC(=S)OC1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO3S/c1-10(21)20-12-8-6-11(7-9-12)17-15(18)13-4-2-3-5-14(13)16(17)19/h2-5,11-12H,6-9H2,1H3
InChIKeyXWPSZYCASBWKLC-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate?
The IUPAC name of O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate (CID 131739540) is O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate.
What is the SMILES notation for O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate?
The canonical SMILES for O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate is CC(=S)OC1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate?
The InChIKey is XWPSZYCASBWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10(21)20-12-8-6-11(7-9-12)17-15(18)13-4-2-3-5-14(13)16(17)19/h2-5,11-12H,6-9H2,1H3.
What are the key properties of O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate?
O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate has a molecular weight of 303.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate is sourced from PubChem (CID 131739540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).