ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate

C15H20O3S — CID 101138025

IUPACethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Sc2ccc(C)cc2)CC[C@@H]1O
InChIInChI=1S/C15H20O3S/c1-3-18-15(17)14-12(16)8-9-13(14)19-11-6-4-10(2)5-7-11/h4-7,12-14,16H,3,8-9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyZLDXLVQJIFBDAR-IHRRRGAJSA-N
MW280.39 g/mol
LogP2.79
Rot. Bonds4

About ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate

ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate (PubChem CID 101138025) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate
PubChem CID101138025
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Sc2ccc(C)cc2)CC[C@@H]1O
InChIInChI=1S/C15H20O3S/c1-3-18-15(17)14-12(16)8-9-13(14)19-11-6-4-10(2)5-7-11/h4-7,12-14,16H,3,8-9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyZLDXLVQJIFBDAR-IHRRRGAJSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
Methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 90196370
Methyl 3-hydroxy-5-[methylidene-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl]pentanoate
CID 124002866
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134855441
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578
Ethyl 3-hydroxy-3-(3-phenylsulfanylthiolan-3-yl)propanoate
CID 10710269

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate (CID 101138025) is ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](Sc2ccc(C)cc2)CC[C@@H]1O.
What is the InChIKey of ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate?
The InChIKey is ZLDXLVQJIFBDAR-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H20O3S/c1-3-18-15(17)14-12(16)8-9-13(14)19-11-6-4-10(2)5-7-11/h4-7,12-14,16H,3,8-9H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate?
ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 101138025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).