4-(1,2-oxazol-4-ylmethylsulfanyl)aniline

C10H10N2OS — CID 60869405

IUPAC4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cnoc2)cc1
InChIInChI=1S/C10H10N2OS/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7,11H2
InChIKeyYQZZIMHFSWBDIQ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.55
Rot. Bonds3

About 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline

4-(1,2-oxazol-4-ylmethylsulfanyl)aniline (PubChem CID 60869405) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
PubChem CID60869405
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name4-(1,2-oxazol-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cnoc2)cc1
InChIInChI=1S/C10H10N2OS/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7,11H2
InChIKeyYQZZIMHFSWBDIQ-UHFFFAOYSA-N
XLogP2.55
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
4-(1H-pyrazol-4-ylmethylsulfanyl)aniline
CID 130569371
4-(pyridin-4-ylsulfanylmethyl)aniline
CID 18005148
4-[(4-iodophenyl)methylsulfanyl]aniline
CID 65478638
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
4-(chloromethylsulfanyl)aniline
CID 91880555
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
CID 43299130
4-(1,2-oxazol-4-yloxy)aniline
CID 115014641
4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
4-(3-fluoropropylsulfanyl)aniline
CID 81106862
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
5-[(4-amino-3-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655235

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline (CID 60869405) is 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline is Nc1ccc(SCc2cnoc2)cc1.
What is the InChIKey of 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
The InChIKey is YQZZIMHFSWBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-9-1-3-10(4-2-9)14-7-8-5-12-13-6-8/h1-6H,7,11H2.
What are the key properties of 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline?
4-(1,2-oxazol-4-ylmethylsulfanyl)aniline has a molecular weight of 206.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-oxazol-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 60869405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).