ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate

C18H26O3S — CID 141418698

IUPACethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate
SMILESCCCc1ccc(SC2CCCCC2OC(=O)OCC)cc1
InChIInChI=1S/C18H26O3S/c1-3-7-14-10-12-15(13-11-14)22-17-9-6-5-8-16(17)21-18(19)20-4-2/h10-13,16-17H,3-9H2,1-2H3
InChIKeyAPNKLYBWCOUUOM-UHFFFAOYSA-N
MW322.47 g/mol
LogP5.22
Rot. Bonds6

About ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate

ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate (PubChem CID 141418698) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate.

Molecular Properties

Compound Nameethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate
PubChem CID141418698
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Nameethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate
SMILESCCCc1ccc(SC2CCCCC2OC(=O)OCC)cc1
InChIInChI=1S/C18H26O3S/c1-3-7-14-10-12-15(13-11-14)22-17-9-6-5-8-16(17)21-18(19)20-4-2/h10-13,16-17H,3-9H2,1-2H3
InChIKeyAPNKLYBWCOUUOM-UHFFFAOYSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
Benzene, [(2,2-dimethoxy-1-phenylethyl)thio]-
CID 10061918
1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
CID 15504179
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(Phenylthio)acetic acid, 3-phenylpropyl ester
CID 533055
1-[(1S,2S)-2-methoxy-2-[(2R)-2-methoxypent-4-enyl]cyclohexyl]sulfanyl-4-methylbenzene
CID 11782607
(4S,5S)-4-[bis[(4-methylphenyl)sulfanyl]methyl]-2,2,5-trimethyl-1,3-dioxolane
CID 14188367
1-[(1S,2S)-2-ethoxycyclohexyl]sulfanyl-4-methylbenzene
CID 135043328
(2-Benzylsulfanylcyclohexyl) acetate
CID 135044690
(4SR,6SR)-6-(2-Phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6H)-one
CID 139064743
1-(1-Cyclohexyloxyethylsulfanyl)-4-methylbenzene
CID 162407528

Frequently Asked Questions

What is the IUPAC name of ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate?
The IUPAC name of ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate (CID 141418698) is ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate.
What is the SMILES notation for ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate?
The canonical SMILES for ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate is CCCc1ccc(SC2CCCCC2OC(=O)OCC)cc1.
What is the InChIKey of ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate?
The InChIKey is APNKLYBWCOUUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S/c1-3-7-14-10-12-15(13-11-14)22-17-9-6-5-8-16(17)21-18(19)20-4-2/h10-13,16-17H,3-9H2,1-2H3.
What are the key properties of ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate?
ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate has a molecular weight of 322.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate is sourced from PubChem (CID 141418698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).