naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate

C21H20O2S — CID 135029554

IUPACnaphthalen-1-yl (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1cccc2ccccc12)SCc1ccccc1
InChIInChI=1S/C21H20O2S/c1-16(24-15-17-8-3-2-4-9-17)14-21(22)23-20-13-7-11-18-10-5-6-12-19(18)20/h2-13,16H,14-15H2,1H3/t16-/m0/s1
InChIKeyHHJOJKLCZNOEKO-INIZCTEOSA-N
MW336.46 g/mol
LogP5.46
Rot. Bonds6

About naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate

naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate (PubChem CID 135029554) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (3S)-3-benzylsulfanylbutanoate
PubChem CID135029554
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Namenaphthalen-1-yl (3S)-3-benzylsulfanylbutanoate
SMILESC[C@@H](CC(=O)Oc1cccc2ccccc12)SCc1ccccc1
InChIInChI=1S/C21H20O2S/c1-16(24-15-17-8-3-2-4-9-17)14-21(22)23-20-13-7-11-18-10-5-6-12-19(18)20/h2-13,16H,14-15H2,1H3/t16-/m0/s1
InChIKeyHHJOJKLCZNOEKO-INIZCTEOSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate?
The IUPAC name of naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate (CID 135029554) is naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate.
What is the SMILES notation for naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate?
The canonical SMILES for naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate is C[C@@H](CC(=O)Oc1cccc2ccccc12)SCc1ccccc1.
What is the InChIKey of naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate?
The InChIKey is HHJOJKLCZNOEKO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20O2S/c1-16(24-15-17-8-3-2-4-9-17)14-21(22)23-20-13-7-11-18-10-5-6-12-19(18)20/h2-13,16H,14-15H2,1H3/t16-/m0/s1.
What are the key properties of naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate?
naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate has a molecular weight of 336.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (3S)-3-benzylsulfanylbutanoate is sourced from PubChem (CID 135029554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).