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

C14H18O3S — CID 63771127

IUPAC3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)CC1CCCc2ccccc21
InChIInChI=1S/C14H18O3S/c15-14(16)8-9-18(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,7,12H,3,5-6,8-10H2,(H,15,16)
InChIKeyHCVDNLJEKNLSGT-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.33
Rot. Bonds5

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

3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid (PubChem CID 63771127) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid
PubChem CID63771127
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)CC1CCCc2ccccc21
InChIInChI=1S/C14H18O3S/c15-14(16)8-9-18(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,7,12H,3,5-6,8-10H2,(H,15,16)
InChIKeyHCVDNLJEKNLSGT-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)butan-2-amine
CID 81194465
5-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
CID 71387603
7-(1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
CID 70165962
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propan-2-amine
CID 81188957
4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid
CID 119170863
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43087276
2-[1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178470
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
1-(iodomethyl)-1,2,3,4-tetrahydronaphthalene
CID 2763030
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid (CID 63771127) is 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid is O=C(O)CCS(=O)CC1CCCc2ccccc21.
What is the InChIKey of 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid?
The InChIKey is HCVDNLJEKNLSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-14(16)8-9-18(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-2,4,7,12H,3,5-6,8-10H2,(H,15,16).
What are the key properties of 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid?
3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid has a molecular weight of 266.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 63771127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).