[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate

C25H30O3S2 — CID 135012637

IUPAC[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1[C@H](C(Sc2ccccc2)Sc2ccccc2)CC(C)C1(C)C
InChIInChI=1S/C25H30O3S2/c1-17-15-21(23(25(17,3)4)22(27)16-28-18(2)26)24(29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16H2,1-4H3/t17?,21-,23-/m1/s1
InChIKeyNIOKYKDYGQEVNQ-XQAYDEMESA-N
MW442.65 g/mol
LogP6.33
Rot. Bonds8

About [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate

[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate (PubChem CID 135012637) has the molecular formula C25H30O3S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
PubChem CID135012637
Molecular FormulaC25H30O3S2
Molecular Weight442.65 g/mol
Exact Mass442.16
IUPAC Name[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1[C@H](C(Sc2ccccc2)Sc2ccccc2)CC(C)C1(C)C
InChIInChI=1S/C25H30O3S2/c1-17-15-21(23(25(17,3)4)22(27)16-28-18(2)26)24(29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16H2,1-4H3/t17?,21-,23-/m1/s1
InChIKeyNIOKYKDYGQEVNQ-XQAYDEMESA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
Ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecane-2,10-dione
CID 21628098
methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
CID 134881495
methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate
CID 134905371
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012367
[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012489
[2-[(1S,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012635

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate (CID 135012637) is [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1[C@H](C(Sc2ccccc2)Sc2ccccc2)CC(C)C1(C)C.
What is the InChIKey of [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The InChIKey is NIOKYKDYGQEVNQ-XQAYDEMESA-N. The full InChI is InChI=1S/C25H30O3S2/c1-17-15-21(23(25(17,3)4)22(27)16-28-18(2)26)24(29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,17,21,23-24H,15-16H2,1-4H3/t17?,21-,23-/m1/s1.
What are the key properties of [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate has a molecular weight of 442.65 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate is sourced from PubChem (CID 135012637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).