3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol

C14H23NO2S — CID 114370687

IUPAC3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol
SMILESCOCC(N)C(CO)SCc1cc(C)cc(C)c1
InChIInChI=1S/C14H23NO2S/c1-10-4-11(2)6-12(5-10)9-18-14(7-16)13(15)8-17-3/h4-6,13-14,16H,7-9,15H2,1-3H3
InChIKeyWUEQZSNHIDZPLD-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.87
Rot. Bonds7

About 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol

3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol (PubChem CID 114370687) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol
PubChem CID114370687
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol
SMILESCOCC(N)C(CO)SCc1cc(C)cc(C)c1
InChIInChI=1S/C14H23NO2S/c1-10-4-11(2)6-12(5-10)9-18-14(7-16)13(15)8-17-3/h4-6,13-14,16H,7-9,15H2,1-3H3
InChIKeyWUEQZSNHIDZPLD-UHFFFAOYSA-N
XLogP1.87
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-Dimethylbenzylthio)-2-aminobutanoic acid
CID 44408223
2-Amino-3-benzylsulfanylpropan-1-ol
CID 427801
(1S)-1-(Benzylthiomethyl)-2-hydroxyethylamine
CID 2817366
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butan-1-ol
CID 57049418
(2R)-2-Amino-3-(benzylsulfanyl)propan-1-ol
CID 13051960
(2R)-2-amino-3-[(R)-benzylsulfinyl]propan-1-ol
CID 10656228
2-Amino-3-benzylsulfanylpropan-1-ol;hydrochloride
CID 24196427
2-Amino-4-benzylsulfanylbutan-1-ol
CID 13051967
(3S,4S)-4-Amino-3-hydroxy-6-methyl-1-phenethylmercaptoheptane
CID 13891081
3-Amino-4-benzylsulfanylbutan-1-ol
CID 14961143
2-Amino-5-benzylsulfanylpentan-1-ol
CID 21747852
[(2R)-1-benzylsulfanyl-3-hydroxypropan-2-yl]azanium
CID 40516919

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol?
The IUPAC name of 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol (CID 114370687) is 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol?
The canonical SMILES for 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol is COCC(N)C(CO)SCc1cc(C)cc(C)c1.
What is the InChIKey of 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol?
The InChIKey is WUEQZSNHIDZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10-4-11(2)6-12(5-10)9-18-14(7-16)13(15)8-17-3/h4-6,13-14,16H,7-9,15H2,1-3H3.
What are the key properties of 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol?
3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,5-dimethylphenyl)methylsulfanyl]-4-methoxybutan-1-ol is sourced from PubChem (CID 114370687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).