3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol

C11H25NOS — CID 115717850

IUPAC3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol
SMILESCC(C)CC(C)NCCSCCCO
InChIInChI=1S/C11H25NOS/c1-10(2)9-11(3)12-5-8-14-7-4-6-13/h10-13H,4-9H2,1-3H3
InChIKeyMKLPRTFQVWNGHS-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.13
Rot. Bonds9

About 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 115717850) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID115717850
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol
SMILESCC(C)CC(C)NCCSCCCO
InChIInChI=1S/C11H25NOS/c1-10(2)9-11(3)12-5-8-14-7-4-6-13/h10-13H,4-9H2,1-3H3
InChIKeyMKLPRTFQVWNGHS-UHFFFAOYSA-N
XLogP2.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.13
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

3-[2-(2-methylpentan-3-ylamino)ethylsulfanyl]propan-1-ol
CID 115717861
3-[2-(3-methylbutylamino)ethylsulfanyl]propan-1-ol
CID 103578586
3-[2-(1-cyclopropylethylamino)ethylsulfanyl]propan-1-ol
CID 115676871
(2S)-4-methyl-N-(3-methylsulfanylpropyl)pentan-2-amine
CID 59084806
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
CID 106309503
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylpentanamide
CID 103767537
2-[2-(3-hydroxypropylsulfanyl)ethylamino]butanamide
CID 106310237
4-[[(2R)-4-methylpentan-2-yl]amino]butan-2-ol
CID 59085020
2-[2-(3-hydroxypropylsulfanyl)ethylamino]hexanoic acid
CID 106305618
4-methyl-N-(3-methylbutyl)pentan-2-amine
CID 21355637
3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 113261259

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol (CID 115717850) is 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol is CC(C)CC(C)NCCSCCCO.
What is the InChIKey of 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is MKLPRTFQVWNGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-10(2)9-11(3)12-5-8-14-7-4-6-13/h10-13H,4-9H2,1-3H3.
What are the key properties of 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 219.39 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpentan-2-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 115717850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).