methyl 2-methylsulfanyl-4-octylbenzoate

C17H26O2S — CID 135375193

IUPACmethyl 2-methylsulfanyl-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(SC)c1
InChIInChI=1S/C17H26O2S/c1-4-5-6-7-8-9-10-14-11-12-15(17(18)19-2)16(13-14)20-3/h11-13H,4-10H2,1-3H3
InChIKeyQFGLUTYXIRMHSA-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.10
Rot. Bonds9

About methyl 2-methylsulfanyl-4-octylbenzoate

methyl 2-methylsulfanyl-4-octylbenzoate (PubChem CID 135375193) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-octylbenzoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-octylbenzoate
PubChem CID135375193
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Namemethyl 2-methylsulfanyl-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(SC)c1
InChIInChI=1S/C17H26O2S/c1-4-5-6-7-8-9-10-14-11-12-15(17(18)19-2)16(13-14)20-3/h11-13H,4-10H2,1-3H3
InChIKeyQFGLUTYXIRMHSA-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-chloro-4-pentylbenzoate
CID 154455158
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 2-[(E)-3-butylsulfanyl-3-oxoprop-1-enyl]-4-octylbenzoate
CID 145310753
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
CID 70413182
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
methyl 2-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-4-octylbenzoate
CID 145310956
2-fluoro-4-nonylbenzoic acid
CID 57292315
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene
CID 15052387

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-octylbenzoate?
The IUPAC name of methyl 2-methylsulfanyl-4-octylbenzoate (CID 135375193) is methyl 2-methylsulfanyl-4-octylbenzoate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-octylbenzoate?
The canonical SMILES for methyl 2-methylsulfanyl-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)OC)c(SC)c1.
What is the InChIKey of methyl 2-methylsulfanyl-4-octylbenzoate?
The InChIKey is QFGLUTYXIRMHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-4-5-6-7-8-9-10-14-11-12-15(17(18)19-2)16(13-14)20-3/h11-13H,4-10H2,1-3H3.
What are the key properties of methyl 2-methylsulfanyl-4-octylbenzoate?
methyl 2-methylsulfanyl-4-octylbenzoate has a molecular weight of 294.46 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-octylbenzoate is sourced from PubChem (CID 135375193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).