5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol

C14H21NOS — CID 175441956

IUPAC5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol
SMILESCc1ccc(CC(C)N2CCOCC2)c(S)c1
InChIInChI=1S/C14H21NOS/c1-11-3-4-13(14(17)9-11)10-12(2)15-5-7-16-8-6-15/h3-4,9,12,17H,5-8,10H2,1-2H3
InChIKeyXQJFUQWIYVEELE-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.55
Rot. Bonds3

About 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol

5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol (PubChem CID 175441956) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol.

Molecular Properties

Compound Name5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol
PubChem CID175441956
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol
SMILESCc1ccc(CC(C)N2CCOCC2)c(S)c1
InChIInChI=1S/C14H21NOS/c1-11-3-4-13(14(17)9-11)10-12(2)15-5-7-16-8-6-15/h3-4,9,12,17H,5-8,10H2,1-2H3
InChIKeyXQJFUQWIYVEELE-UHFFFAOYSA-N
XLogP2.55
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-methoxy-5-methylphenyl)propan-2-yl]morpholine;hydrochloride
CID 3063666
ethane;4-[1-(4-methylphenyl)propan-2-yl]morpholine
CID 143833538
4-[(2R)-1-phenylpropan-2-yl]morpholine
CID 71110957
4-methyl-2-(3-morpholin-4-ylbutoxy)aniline
CID 82037237
1-[1-(2,5-dimethylphenyl)propan-2-yl]piperazine
CID 82289927
(2S)-3-(2,5-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 94693944
(2S)-N-[(1S)-1-(3-methylphenyl)ethyl]-2-morpholin-4-ylpropan-1-amine
CID 97229499
(4-methyl-2-morpholin-4-ylphenyl)methanamine
CID 62308441
(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100553628
2,5-dimethyl-N-(2-morpholin-4-ylpropyl)benzenesulfonamide
CID 43064565
4-[(2S,5R)-5-(4-methylphenoxy)hexan-2-yl]morpholine
CID 1363274
ethane;5-methyl-2-(2-morpholin-4-ylpropyl)-3H-isoindol-1-one
CID 145338727

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol?
The IUPAC name of 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol (CID 175441956) is 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol.
What is the SMILES notation for 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol?
The canonical SMILES for 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol is Cc1ccc(CC(C)N2CCOCC2)c(S)c1.
What is the InChIKey of 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol?
The InChIKey is XQJFUQWIYVEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-3-4-13(14(17)9-11)10-12(2)15-5-7-16-8-6-15/h3-4,9,12,17H,5-8,10H2,1-2H3.
What are the key properties of 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol?
5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol has a molecular weight of 251.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-morpholin-4-ylpropyl)benzenethiol is sourced from PubChem (CID 175441956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).