ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

C16H21FO3S — CID 106497977

IUPACethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2ccccc2F)CC1
InChIInChI=1S/C16H21FO3S/c1-2-20-15(18)12-7-9-16(19,10-8-12)11-21-14-6-4-3-5-13(14)17/h3-6,12,19H,2,7-11H2,1H3
InChIKeyKVEQKCQXHSQRIB-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106497977) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106497977
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Nameethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSc2ccccc2F)CC1
InChIInChI=1S/C16H21FO3S/c1-2-20-15(18)12-7-9-16(19,10-8-12)11-21-14-6-4-3-5-13(14)17/h3-6,12,19H,2,7-11H2,1H3
InChIKeyKVEQKCQXHSQRIB-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate (CID 106497977) is ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSc2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is KVEQKCQXHSQRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-2-20-15(18)12-7-9-16(19,10-8-12)11-21-14-6-4-3-5-13(14)17/h3-6,12,19H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106497977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).