2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid

C14H18O2S — CID 55242082

IUPAC2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
SMILESCC(SCC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C14H18O2S/c1-10(14(15)16)17-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-3,5,8,10,12H,4,6-7,9H2,1H3,(H,15,16)
InChIKeyFNCDDHDWCYKYLQ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.31
Rot. Bonds4

About 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid

2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid (PubChem CID 55242082) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
PubChem CID55242082
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
SMILESCC(SCC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C14H18O2S/c1-10(14(15)16)17-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-3,5,8,10,12H,4,6-7,9H2,1H3,(H,15,16)
InChIKeyFNCDDHDWCYKYLQ-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 107773515
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
1-methylsulfanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 63772473
3-ethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 64540894
3-methyl-4-(methylamino)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116586776
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
CID 66233726
3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-ol
CID 63902024
N-propan-2-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetamide
CID 63773485
3-methoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)hexan-2-one
CID 116708142
N-(1-aminopropan-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 119583689
1-(butan-2-ylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 116556095
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid (CID 55242082) is 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid is CC(SCC1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid?
The InChIKey is FNCDDHDWCYKYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10(14(15)16)17-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-3,5,8,10,12H,4,6-7,9H2,1H3,(H,15,16).
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid?
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 55242082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).