methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate

C16H22O3S — CID 114450615

IUPACmethyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCSc2ccccc2)CC1
InChIInChI=1S/C16H22O3S/c1-18-16(17)13-7-9-14(10-8-13)19-11-12-20-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyOFTCISVHAZETHM-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate

methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate (PubChem CID 114450615) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate
PubChem CID114450615
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namemethyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCCSc2ccccc2)CC1
InChIInChI=1S/C16H22O3S/c1-18-16(17)13-7-9-14(10-8-13)19-11-12-20-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3
InChIKeyOFTCISVHAZETHM-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
Ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
CID 69233551
Dimethyl 4-oxo-5-(phenylthio)-1,3-cyclohexanedicarboxylate
CID 364919
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate (CID 114450615) is methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate is COC(=O)C1CCC(OCCSc2ccccc2)CC1.
What is the InChIKey of methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate?
The InChIKey is OFTCISVHAZETHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-18-16(17)13-7-9-14(10-8-13)19-11-12-20-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3.
What are the key properties of methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate?
methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylsulfanylethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 114450615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).