4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline

C10H13NS — CID 123854566

IUPAC4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline
SMILESCSC1=C2C=CC=CC2CNC1
InChIInChI=1S/C10H13NS/c1-12-10-7-11-6-8-4-2-3-5-9(8)10/h2-5,8,11H,6-7H2,1H3
InChIKeyDIMFKHWMEAFDRU-UHFFFAOYSA-N
MW179.29 g/mol
LogP1.95
Rot. Bonds1

About 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline

4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline (PubChem CID 123854566) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline
PubChem CID123854566
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline
SMILESCSC1=C2C=CC=CC2CNC1
InChIInChI=1S/C10H13NS/c1-12-10-7-11-6-8-4-2-3-5-9(8)10/h2-5,8,11H,6-7H2,1H3
InChIKeyDIMFKHWMEAFDRU-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,6,7,8-tetrahydro-4H-thiopyrano[3,2-c]pyridine;hydrochloride
CID 66633422
4-[2-(4-Methylcyclohexa-1,5-dien-1-yl)ethenyl]-1,2,3,6-tetrahydropyridine
CID 71090950
5-[(Z)-2-methylsulfanylethenyl]-1,2,3,6-tetrahydropyridine
CID 89293783
1,2,3,8a-Tetrahydroisoquinoline
CID 91545675
3,4,4a,5-tetrahydro-2H-1,3-benzothiazine
CID 91556148
3-(2,3-Dihydrothiophen-3-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118549058
1-[2-(4-Methylcyclohexa-1,5-dien-1-yl)ethylamino]prop-2-ene-1-thiol
CID 130348543
5-Ethenyl-4-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 141953487
5,6,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridine
CID 143138220
4-Ethenyl-5-ethenylsulfanyl-1,2,3,6-tetrahydropyridine
CID 166952429
7-methyl-5,6,7,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine
CID 170323479
4-Ethenyl-5-methylsulfanyl-1,2,3,6-tetrahydropyridine
CID 175631024

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline?
The IUPAC name of 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline (CID 123854566) is 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline.
What is the SMILES notation for 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline?
The canonical SMILES for 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline is CSC1=C2C=CC=CC2CNC1.
What is the InChIKey of 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline?
The InChIKey is DIMFKHWMEAFDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-12-10-7-11-6-8-4-2-3-5-9(8)10/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline?
4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline has a molecular weight of 179.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1,2,3,8a-tetrahydroisoquinoline is sourced from PubChem (CID 123854566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).