(4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol

C13H19NOS — CID 138530892

IUPAC(4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol
SMILESCSc1cc(CO)c2c(c1)CNCC2(C)C
InChIInChI=1S/C13H19NOS/c1-13(2)8-14-6-9-4-11(16-3)5-10(7-15)12(9)13/h4-5,14-15H,6-8H2,1-3H3
InChIKeyUSVYCRRASZQJKR-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.28
Rot. Bonds2

About (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol

(4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol (PubChem CID 138530892) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol.

Molecular Properties

Compound Name(4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol
PubChem CID138530892
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol
SMILESCSc1cc(CO)c2c(c1)CNCC2(C)C
InChIInChI=1S/C13H19NOS/c1-13(2)8-14-6-9-4-11(16-3)5-10(7-15)12(9)13/h4-5,14-15H,6-8H2,1-3H3
InChIKeyUSVYCRRASZQJKR-UHFFFAOYSA-N
XLogP2.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol?
The IUPAC name of (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol (CID 138530892) is (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol.
What is the SMILES notation for (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol?
The canonical SMILES for (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol is CSc1cc(CO)c2c(c1)CNCC2(C)C.
What is the InChIKey of (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol?
The InChIKey is USVYCRRASZQJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-13(2)8-14-6-9-4-11(16-3)5-10(7-15)12(9)13/h4-5,14-15H,6-8H2,1-3H3.
What are the key properties of (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol?
(4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol has a molecular weight of 237.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinolin-5-yl)methanol is sourced from PubChem (CID 138530892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).