[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C19H28O2S — CID 170542948

IUPAC[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)S[C@@H]1Cc2ccccc2C[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28O2S/c1-18(2,3)17(20)21-15-11-13-9-7-8-10-14(13)12-16(15)22-19(4,5)6/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1
InChIKeyATIMVWFNIBGZBU-HZPDHXFCSA-N
MW320.50 g/mol
LogP4.64
Rot. Bonds2

About [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 170542948) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID170542948
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)S[C@@H]1Cc2ccccc2C[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C19H28O2S/c1-18(2,3)17(20)21-15-11-13-9-7-8-10-14(13)12-16(15)22-19(4,5)6/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1
InChIKeyATIMVWFNIBGZBU-HZPDHXFCSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 170542948) is [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)S[C@@H]1Cc2ccccc2C[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ATIMVWFNIBGZBU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28O2S/c1-18(2,3)17(20)21-15-11-13-9-7-8-10-14(13)12-16(15)22-19(4,5)6/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 320.50 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170542948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).