6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline

C14H21NS — CID 168998013

IUPAC6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCc1ccc2c(c1)CCN(SC)C2
InChIInChI=1S/C14H21NS/c1-3-4-5-12-6-7-14-11-15(16-2)9-8-13(14)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyDTCZGUMFQJZLIU-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.67
Rot. Bonds4

About 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline

6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline (PubChem CID 168998013) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
PubChem CID168998013
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCc1ccc2c(c1)CCN(SC)C2
InChIInChI=1S/C14H21NS/c1-3-4-5-12-6-7-14-11-15(16-2)9-8-13(14)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyDTCZGUMFQJZLIU-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-6-butyl-3,4-dihydro-1H-isoquinoline
CID 15519083
2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 91067326
3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 59134563
3-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)propanenitrile
CID 84783563
N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
CID 166719026
2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanol
CID 105445307
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
(1S)-7-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79014495
7-butyl-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63514769
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 19914431
(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylphosphane
CID 155201597

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline (CID 168998013) is 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline is CCCCc1ccc2c(c1)CCN(SC)C2.
What is the InChIKey of 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is DTCZGUMFQJZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-3-4-5-12-6-7-14-11-15(16-2)9-8-13(14)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 235.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methylsulfanyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168998013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).