(4-methylsulfanylnaphthalen-1-yl) benzoate

C18H14O2S — CID 91703997

IUPAC(4-methylsulfanylnaphthalen-1-yl) benzoate
SMILESCSc1ccc(OC(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H14O2S/c1-21-17-12-11-16(14-9-5-6-10-15(14)17)20-18(19)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyHAFQLBFPWUIYIG-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.78
Rot. Bonds3

About (4-methylsulfanylnaphthalen-1-yl) benzoate

(4-methylsulfanylnaphthalen-1-yl) benzoate (PubChem CID 91703997) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (4-methylsulfanylnaphthalen-1-yl) benzoate.

Molecular Properties

Compound Name(4-methylsulfanylnaphthalen-1-yl) benzoate
PubChem CID91703997
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name(4-methylsulfanylnaphthalen-1-yl) benzoate
SMILESCSc1ccc(OC(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H14O2S/c1-21-17-12-11-16(14-9-5-6-10-15(14)17)20-18(19)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyHAFQLBFPWUIYIG-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
(2-benzoyloxyphenyl)sulfanylformic acid
CID 88500039
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 25142547
[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665
[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2265476
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
(4-amino-2,3-difluorophenyl) benzoate
CID 165356744
4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid
CID 154397631
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylnaphthalen-1-yl) benzoate?
The IUPAC name of (4-methylsulfanylnaphthalen-1-yl) benzoate (CID 91703997) is (4-methylsulfanylnaphthalen-1-yl) benzoate.
What is the SMILES notation for (4-methylsulfanylnaphthalen-1-yl) benzoate?
The canonical SMILES for (4-methylsulfanylnaphthalen-1-yl) benzoate is CSc1ccc(OC(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (4-methylsulfanylnaphthalen-1-yl) benzoate?
The InChIKey is HAFQLBFPWUIYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-21-17-12-11-16(14-9-5-6-10-15(14)17)20-18(19)13-7-3-2-4-8-13/h2-12H,1H3.
What are the key properties of (4-methylsulfanylnaphthalen-1-yl) benzoate?
(4-methylsulfanylnaphthalen-1-yl) benzoate has a molecular weight of 294.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylnaphthalen-1-yl) benzoate is sourced from PubChem (CID 91703997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).