1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid

C16H13NO2S — CID 86294309

IUPAC1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C16H13NO2S/c17-10-11-6-7-14(13-5-2-1-4-12(11)13)20-16(15(18)19)8-3-9-16/h1-2,4-7H,3,8-9H2,(H,18,19)
InChIKeyZXLPEHDPHSNVTC-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.81
Rot. Bonds3

About 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid

1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86294309) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID86294309
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C16H13NO2S/c17-10-11-6-7-14(13-5-2-1-4-12(11)13)20-16(15(18)19)8-3-9-16/h1-2,4-7H,3,8-9H2,(H,18,19)
InChIKeyZXLPEHDPHSNVTC-UHFFFAOYSA-N
XLogP3.81
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid (CID 86294309) is 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid is N#Cc1ccc(SC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is ZXLPEHDPHSNVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c17-10-11-6-7-14(13-5-2-1-4-12(11)13)20-16(15(18)19)8-3-9-16/h1-2,4-7H,3,8-9H2,(H,18,19).
What are the key properties of 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid?
1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanonaphthalen-1-yl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86294309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).