(3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran

C17H18OS — CID 11715986

IUPAC(3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
SMILESCc1cc(C)c2c(c1)[C@@H](CSc1ccccc1)CO2
InChIInChI=1S/C17H18OS/c1-12-8-13(2)17-16(9-12)14(10-18-17)11-19-15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyCAXNTPNDMRKRFZ-CQSZACIVSA-N
MW270.40 g/mol
LogP4.57
Rot. Bonds3

About (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran

(3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran (PubChem CID 11715986) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
PubChem CID11715986
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name(3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran
SMILESCc1cc(C)c2c(c1)[C@@H](CSc1ccccc1)CO2
InChIInChI=1S/C17H18OS/c1-12-8-13(2)17-16(9-12)14(10-18-17)11-19-15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyCAXNTPNDMRKRFZ-CQSZACIVSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran (CID 11715986) is (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran is Cc1cc(C)c2c(c1)[C@@H](CSc1ccccc1)CO2.
What is the InChIKey of (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is CAXNTPNDMRKRFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-8-13(2)17-16(9-12)14(10-18-17)11-19-15-6-4-3-5-7-15/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran?
(3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 270.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,7-dimethyl-3-(phenylsulfanylmethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 11715986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).