ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate

C19H26O3S2 — CID 11417266

IUPACethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@@H](OC(=S)SC)C[C@]1(C)c1ccc(C)cc1
InChIInChI=1S/C19H26O3S2/c1-6-21-16(20)19(4)12-15(22-17(23)24-5)11-18(19,3)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3/t15-,18+,19-/m0/s1
InChIKeyJSZINBMZJSBHGL-IPELMVKDSA-N
MW366.55 g/mol
LogP4.65
Rot. Bonds4

About ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate

ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate (PubChem CID 11417266) has the molecular formula C19H26O3S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate
PubChem CID11417266
Molecular FormulaC19H26O3S2
Molecular Weight366.55 g/mol
Exact Mass366.13
IUPAC Nameethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@@H](OC(=S)SC)C[C@]1(C)c1ccc(C)cc1
InChIInChI=1S/C19H26O3S2/c1-6-21-16(20)19(4)12-15(22-17(23)24-5)11-18(19,3)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3/t15-,18+,19-/m0/s1
InChIKeyJSZINBMZJSBHGL-IPELMVKDSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate (CID 11417266) is ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate is CCOC(=O)[C@]1(C)C[C@@H](OC(=S)SC)C[C@]1(C)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate?
The InChIKey is JSZINBMZJSBHGL-IPELMVKDSA-N. The full InChI is InChI=1S/C19H26O3S2/c1-6-21-16(20)19(4)12-15(22-17(23)24-5)11-18(19,3)14-9-7-13(2)8-10-14/h7-10,15H,6,11-12H2,1-5H3/t15-,18+,19-/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate?
ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-1,2-dimethyl-2-(4-methylphenyl)-4-methylsulfanylcarbothioyloxycyclopentane-1-carboxylate is sourced from PubChem (CID 11417266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).