methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate

C14H17FO2S — CID 67544168

IUPACmethyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate
SMILESCCCC/C(=C\Sc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C14H17FO2S/c1-3-4-5-11(14(16)17-2)10-18-13-8-6-12(15)7-9-13/h6-10H,3-5H2,1-2H3/b11-10+
InChIKeySZKQBOLWWOPZRM-ZHACJKMWSA-N
MW268.35 g/mol
LogP4.16
Rot. Bonds6

About methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate

methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate (PubChem CID 67544168) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate
PubChem CID67544168
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Namemethyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate
SMILESCCCC/C(=C\Sc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C14H17FO2S/c1-3-4-5-11(14(16)17-2)10-18-13-8-6-12(15)7-9-13/h6-10H,3-5H2,1-2H3/b11-10+
InChIKeySZKQBOLWWOPZRM-ZHACJKMWSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate?
The IUPAC name of methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate (CID 67544168) is methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate.
What is the SMILES notation for methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate?
The canonical SMILES for methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate is CCCC/C(=C\Sc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate?
The InChIKey is SZKQBOLWWOPZRM-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-3-4-5-11(14(16)17-2)10-18-13-8-6-12(15)7-9-13/h6-10H,3-5H2,1-2H3/b11-10+.
What are the key properties of methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate?
methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate has a molecular weight of 268.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate is sourced from PubChem (CID 67544168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).