ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol

C21H31NO2S — CID 143863960

IUPACethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol
SMILESCC.COc1cc(C)c(S)c(C)c1.OCC1CCc2ccccc2N1
InChIInChI=1S/C10H13NO.C9H12OS.C2H6/c12-7-9-6-5-8-3-1-2-4-10(8)11-9;1-6-4-8(10-3)5-7(2)9(6)11;1-2/h1-4,9,11-12H,5-7H2;4-5,11H,1-3H3;1-2H3
InChIKeyFBJTTXQJRWJHEQ-UHFFFAOYSA-N
MW361.55 g/mol
LogP5.03
Rot. Bonds2

About ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol

ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol (PubChem CID 143863960) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol.

Molecular Properties

Compound Nameethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol
PubChem CID143863960
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Nameethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol
SMILESCC.COc1cc(C)c(S)c(C)c1.OCC1CCc2ccccc2N1
InChIInChI=1S/C10H13NO.C9H12OS.C2H6/c12-7-9-6-5-8-3-1-2-4-10(8)11-9;1-6-4-8(10-3)5-7(2)9(6)11;1-2/h1-4,9,11-12H,5-7H2;4-5,11H,1-3H3;1-2H3
InChIKeyFBJTTXQJRWJHEQ-UHFFFAOYSA-N
XLogP5.03
TPSA41.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
The IUPAC name of ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol (CID 143863960) is ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol.
What is the SMILES notation for ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
The canonical SMILES for ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol is CC.COc1cc(C)c(S)c(C)c1.OCC1CCc2ccccc2N1.
What is the InChIKey of ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
The InChIKey is FBJTTXQJRWJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C9H12OS.C2H6/c12-7-9-6-5-8-3-1-2-4-10(8)11-9;1-6-4-8(10-3)5-7(2)9(6)11;1-2/h1-4,9,11-12H,5-7H2;4-5,11H,1-3H3;1-2H3.
What are the key properties of ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol?
ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol has a molecular weight of 361.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-2,6-dimethylbenzenethiol;1,2,3,4-tetrahydroquinolin-2-ylmethanol is sourced from PubChem (CID 143863960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).