(5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane

C14H25ClO3S — CID 58516705

IUPAC(5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OOCC1O[C@@H](Cl)CS1
InChIInChI=1S/C14H25ClO3S/c1-9(2)11-5-4-10(3)6-12(11)18-16-7-14-17-13(15)8-19-14/h9-14H,4-8H2,1-3H3/t10-,11+,12?,13-,14?/m1/s1
InChIKeyTUQFSNAGXOHYNC-NFMDPKQHSA-N
MW308.87 g/mol
LogP4.05
Rot. Bonds5

About (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane

(5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane (PubChem CID 58516705) has the molecular formula C14H25ClO3S and a molecular weight of 308.87 g/mol. Its IUPAC name is (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane.

Molecular Properties

Compound Name(5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane
PubChem CID58516705
Molecular FormulaC14H25ClO3S
Molecular Weight308.87 g/mol
Exact Mass308.12
IUPAC Name(5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OOCC1O[C@@H](Cl)CS1
InChIInChI=1S/C14H25ClO3S/c1-9(2)11-5-4-10(3)6-12(11)18-16-7-14-17-13(15)8-19-14/h9-14H,4-8H2,1-3H3/t10-,11+,12?,13-,14?/m1/s1
InChIKeyTUQFSNAGXOHYNC-NFMDPKQHSA-N
XLogP4.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-chloro-1,3-oxathiolane-2-carboxylate
CID 163203374
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
trimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysilane
CID 11138915
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
dichloro-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyalumane
CID 16695980
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
(5-methyl-2-propan-2-ylcyclohexyl)oxy-di(propan-2-yl)phosphane
CID 584302
(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinite
CID 101185774

Frequently Asked Questions

What is the IUPAC name of (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane?
The IUPAC name of (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane (CID 58516705) is (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane.
What is the SMILES notation for (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane?
The canonical SMILES for (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane is CC(C)[C@@H]1CC[C@@H](C)CC1OOCC1O[C@@H](Cl)CS1.
What is the InChIKey of (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane?
The InChIKey is TUQFSNAGXOHYNC-NFMDPKQHSA-N. The full InChI is InChI=1S/C14H25ClO3S/c1-9(2)11-5-4-10(3)6-12(11)18-16-7-14-17-13(15)8-19-14/h9-14H,4-8H2,1-3H3/t10-,11+,12?,13-,14?/m1/s1.
What are the key properties of (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane?
(5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane has a molecular weight of 308.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-chloro-2-[[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]peroxymethyl]-1,3-oxathiolane is sourced from PubChem (CID 58516705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).