4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol

C13H21NOS — CID 116695709

IUPAC4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
SMILESCCSCCC(CO)(NC)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-3-16-10-9-13(11-15,14-2)12-7-5-4-6-8-12/h4-8,14-15H,3,9-11H2,1-2H3
InChIKeyRLUKGIIOWOJDFW-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.24
Rot. Bonds7

About 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol

4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol (PubChem CID 116695709) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
PubChem CID116695709
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
SMILESCCSCCC(CO)(NC)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-3-16-10-9-13(11-15,14-2)12-7-5-4-6-8-12/h4-8,14-15H,3,9-11H2,1-2H3
InChIKeyRLUKGIIOWOJDFW-UHFFFAOYSA-N
XLogP2.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
CID 107764880
3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol
CID 64819019
4-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695703
4-cyclopentylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695614
4-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylbutan-1-ol
CID 116695556
4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
CID 116696144
4-[butyl(methyl)amino]-2-(methylamino)-2-phenylbutan-1-ol
CID 116695023
2-(methylamino)-4-(5-methylpyrazol-1-yl)-2-phenylbutan-1-ol
CID 116695380
4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 107756327
4-(2-methoxyethoxy)-2-(methylamino)-2-phenylbutan-1-ol
CID 116695482
2-(methylamino)-2-phenyl-4-(3,4,5-trimethylpyrazol-1-yl)butan-1-ol
CID 116695367
2-(methylamino)-4-[methyl(pentan-2-yl)amino]-2-phenylbutan-1-ol
CID 116695166

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol?
The IUPAC name of 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol (CID 116695709) is 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol.
What is the SMILES notation for 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol?
The canonical SMILES for 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol is CCSCCC(CO)(NC)c1ccccc1.
What is the InChIKey of 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol?
The InChIKey is RLUKGIIOWOJDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-16-10-9-13(11-15,14-2)12-7-5-4-6-8-12/h4-8,14-15H,3,9-11H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol?
4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol is sourced from PubChem (CID 116695709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).