2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid

C14H18O2S — CID 82027325

IUPAC2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid
SMILESCc1cc(C)c2c(c1)C(SCC(=O)O)CCC2
InChIInChI=1S/C14H18O2S/c1-9-6-10(2)11-4-3-5-13(12(11)7-9)17-8-14(15)16/h6-7,13H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyMAAGNMTXSFHCPH-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.50
Rot. Bonds3

About 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid

2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid (PubChem CID 82027325) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid
PubChem CID82027325
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid
SMILESCc1cc(C)c2c(c1)C(SCC(=O)O)CCC2
InChIInChI=1S/C14H18O2S/c1-9-6-10(2)11-4-3-5-13(12(11)7-9)17-8-14(15)16/h6-7,13H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyMAAGNMTXSFHCPH-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid (CID 82027325) is 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid is Cc1cc(C)c2c(c1)C(SCC(=O)O)CCC2.
What is the InChIKey of 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid?
The InChIKey is MAAGNMTXSFHCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-6-10(2)11-4-3-5-13(12(11)7-9)17-8-14(15)16/h6-7,13H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid?
2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid has a molecular weight of 250.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)sulfanyl]acetic acid is sourced from PubChem (CID 82027325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).