4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol

C12H19NOS — CID 79355067

IUPAC4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
SMILESCc1c(N)cccc1SCCC(C)(C)O
InChIInChI=1S/C12H19NOS/c1-9-10(13)5-4-6-11(9)15-8-7-12(2,3)14/h4-6,14H,7-8,13H2,1-3H3
InChIKeyAATZQCHXKCWUAK-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.83
Rot. Bonds4

About 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol

4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol (PubChem CID 79355067) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
PubChem CID79355067
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol
SMILESCc1c(N)cccc1SCCC(C)(C)O
InChIInChI=1S/C12H19NOS/c1-9-10(13)5-4-6-11(9)15-8-7-12(2,3)14/h4-6,14H,7-8,13H2,1-3H3
InChIKeyAATZQCHXKCWUAK-UHFFFAOYSA-N
XLogP2.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
3-dodecylsulfanyl-2-methylaniline
CID 79128711
4-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 79176960
3-[2-(ethylamino)ethylsulfanyl]-2-methylaniline
CID 79144114
(3-amino-2-methylphenyl)sulfanylmethyl-trifluoroboranuide
CID 79140677
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-2-methylaniline
CID 79127297
3-[(4-ethylphenyl)methylsulfanyl]-2-methylaniline
CID 79143941
3-but-2-ynylsulfanyl-2-methylaniline
CID 79144504
2-methyl-3-methylsulfanylaniline
CID 18408360
2-(3,3,3-trifluoropropylsulfanyl)aniline
CID 64564843

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The IUPAC name of 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol (CID 79355067) is 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol.
What is the SMILES notation for 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The canonical SMILES for 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol is Cc1c(N)cccc1SCCC(C)(C)O.
What is the InChIKey of 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol?
The InChIKey is AATZQCHXKCWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-10(13)5-4-6-11(9)15-8-7-12(2,3)14/h4-6,14H,7-8,13H2,1-3H3.
What are the key properties of 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol?
4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol has a molecular weight of 225.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylphenyl)sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 79355067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).