naphthalen-2-yl 3-sulfanylpropanoate

C13H12O2S — CID 169079274

IUPACnaphthalen-2-yl 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccc2ccccc2c1
InChIInChI=1S/C13H12O2S/c14-13(7-8-16)15-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,16H,7-8H2
InChIKeyAMJSFIVRHVWLDY-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.07
Rot. Bonds3

About naphthalen-2-yl 3-sulfanylpropanoate

naphthalen-2-yl 3-sulfanylpropanoate (PubChem CID 169079274) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is naphthalen-2-yl 3-sulfanylpropanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-sulfanylpropanoate
PubChem CID169079274
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namenaphthalen-2-yl 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccc2ccccc2c1
InChIInChI=1S/C13H12O2S/c14-13(7-8-16)15-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,16H,7-8H2
InChIKeyAMJSFIVRHVWLDY-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 3-aminopropanoate
CID 82113672
naphthalen-2-yl 4-bromobutanoate
CID 532375
naphthalen-2-yl 4-chlorobutanoate
CID 532367
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
naphthalen-2-yl 2-nitroacetate
CID 139660327
2-naphthalen-2-yloxy-2-oxoethanesulfonic acid
CID 121308554
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
naphthalen-2-yl undec-10-enoate
CID 4206376
dinaphthalen-2-yl (2S)-2-hydroxybutanedioate
CID 101049041
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-sulfanylpropanoate?
The IUPAC name of naphthalen-2-yl 3-sulfanylpropanoate (CID 169079274) is naphthalen-2-yl 3-sulfanylpropanoate.
What is the SMILES notation for naphthalen-2-yl 3-sulfanylpropanoate?
The canonical SMILES for naphthalen-2-yl 3-sulfanylpropanoate is O=C(CCS)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 3-sulfanylpropanoate?
The InChIKey is AMJSFIVRHVWLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-13(7-8-16)15-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,16H,7-8H2.
What are the key properties of naphthalen-2-yl 3-sulfanylpropanoate?
naphthalen-2-yl 3-sulfanylpropanoate has a molecular weight of 232.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-sulfanylpropanoate is sourced from PubChem (CID 169079274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).