[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate

C22H34O4S2 — CID 122453839

IUPAC[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(COC(=O)C2CCC3SC3C2)CC1)C1CCCC(S)C1
InChIInChI=1S/C22H34O4S2/c23-21(16-2-1-3-18(27)10-16)25-12-14-4-6-15(7-5-14)13-26-22(24)17-8-9-19-20(11-17)28-19/h14-20,27H,1-13H2
InChIKeyJELZKJKMRPOXPV-UHFFFAOYSA-N
MW426.64 g/mol
LogP4.65
Rot. Bonds6

About [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate

[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 122453839) has the molecular formula C22H34O4S2 and a molecular weight of 426.64 g/mol. Its IUPAC name is [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID122453839
Molecular FormulaC22H34O4S2
Molecular Weight426.64 g/mol
Exact Mass426.19
IUPAC Name[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(COC(=O)C2CCC3SC3C2)CC1)C1CCCC(S)C1
InChIInChI=1S/C22H34O4S2/c23-21(16-2-1-3-18(27)10-16)25-12-14-4-6-15(7-5-14)13-26-22(24)17-8-9-19-20(11-17)28-19/h14-20,27H,1-13H2
InChIKeyJELZKJKMRPOXPV-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

6-thiabicyclo[3.1.1]heptan-3-ylmethyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate
CID 163458226
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
CID 159774506
bis(7-thiabicyclo[4.1.0]heptan-3-ylmethyl) propanedioate
CID 144517445
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
cyclopentylmethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525664
(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate
CID 101149917
bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323850
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082

Frequently Asked Questions

What is the IUPAC name of [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate (CID 122453839) is [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1CCC(COC(=O)C2CCC3SC3C2)CC1)C1CCCC(S)C1.
What is the InChIKey of [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JELZKJKMRPOXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4S2/c23-21(16-2-1-3-18(27)10-16)25-12-14-4-6-15(7-5-14)13-26-22(24)17-8-9-19-20(11-17)28-19/h14-20,27H,1-13H2.
What are the key properties of [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate?
[4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 426.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-sulfanylcyclohexanecarbonyl)oxymethyl]cyclohexyl]methyl 7-thiabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 122453839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).