2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid

C14H14O3S — CID 118477189

IUPAC2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid
SMILESCCSc1cc(CC(=O)O)c2ccccc2c1O
InChIInChI=1S/C14H14O3S/c1-2-18-12-7-9(8-13(15)16)10-5-3-4-6-11(10)14(12)17/h3-7,17H,2,8H2,1H3,(H,15,16)
InChIKeyVFZNOPXDJGFYHZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.28
Rot. Bonds4

About 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid

2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid (PubChem CID 118477189) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid
PubChem CID118477189
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid
SMILESCCSc1cc(CC(=O)O)c2ccccc2c1O
InChIInChI=1S/C14H14O3S/c1-2-18-12-7-9(8-13(15)16)10-5-3-4-6-11(10)14(12)17/h3-7,17H,2,8H2,1H3,(H,15,16)
InChIKeyVFZNOPXDJGFYHZ-UHFFFAOYSA-N
XLogP3.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid?
The IUPAC name of 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid (CID 118477189) is 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid is CCSc1cc(CC(=O)O)c2ccccc2c1O.
What is the InChIKey of 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid?
The InChIKey is VFZNOPXDJGFYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-2-18-12-7-9(8-13(15)16)10-5-3-4-6-11(10)14(12)17/h3-7,17H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid?
2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid has a molecular weight of 262.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)acetic acid is sourced from PubChem (CID 118477189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).