methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate

C16H19F3O2S — CID 174374228

IUPACmethyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C(F)(F)F)cc1S
InChIInChI=1S/C16H19F3O2S/c1-21-15(20)13(8-10-4-2-3-5-10)12-7-6-11(9-14(12)22)16(17,18)19/h6-7,9-10,13,22H,2-5,8H2,1H3
InChIKeyHWYPLHWPRODTNQ-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.83
Rot. Bonds4

About methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate

methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 174374228) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
PubChem CID174374228
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Namemethyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(C(F)(F)F)cc1S
InChIInChI=1S/C16H19F3O2S/c1-21-15(20)13(8-10-4-2-3-5-10)12-7-6-11(9-14(12)22)16(17,18)19/h6-7,9-10,13,22H,2-5,8H2,1H3
InChIKeyHWYPLHWPRODTNQ-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-amino-3-chlorophenyl)-3-cyclopentylpropanoate
CID 106987579
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 54429996
2-cyclopentyl-N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758480
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 70064539
methyl 3-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)indole-1-carboxylate
CID 90182347
methyl 2-[3-butoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoate
CID 70260779
methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 117243206
[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclobutylethyl]hydrazine
CID 105310132
methyl 2-[3-chloro-4-[5-(trifluoromethyl)tetrazol-5-yl]phenyl]-3-cyclohexylpropanoate
CID 67484055
2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)benzaldehyde
CID 58968699
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate (CID 174374228) is methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(CC1CCCC1)c1ccc(C(F)(F)F)cc1S.
What is the InChIKey of methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is HWYPLHWPRODTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-21-15(20)13(8-10-4-2-3-5-10)12-7-6-11(9-14(12)22)16(17,18)19/h6-7,9-10,13,22H,2-5,8H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate?
methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 332.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[2-sulfanyl-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 174374228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).