4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline

C12H13ClN2OS — CID 106922285

IUPAC4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2cc(N)ccc2Cl)oc1C
InChIInChI=1S/C12H13ClN2OS/c1-7-8(2)16-12(15-7)17-6-9-5-10(14)3-4-11(9)13/h3-5H,6,14H2,1-2H3
InChIKeyWDPQZASBAZTNII-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.82
Rot. Bonds3

About 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline

4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (PubChem CID 106922285) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
PubChem CID106922285
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2cc(N)ccc2Cl)oc1C
InChIInChI=1S/C12H13ClN2OS/c1-7-8(2)16-12(15-7)17-6-9-5-10(14)3-4-11(9)13/h3-5H,6,14H2,1-2H3
InChIKeyWDPQZASBAZTNII-UHFFFAOYSA-N
XLogP3.82
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.82
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922275
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 106922240
N-(4-amino-2-chlorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922198
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 106925657
1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
CID 106924089
[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorophenyl]boronic acid
CID 106924383
4-chloro-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]aniline
CID 43350210
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 106927931
4-chloro-3-(propylsulfanylmethyl)aniline
CID 43350236
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-N-methylpyridin-2-amine
CID 106925655
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline (CID 106922285) is 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is Cc1nc(SCc2cc(N)ccc2Cl)oc1C.
What is the InChIKey of 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is WDPQZASBAZTNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-8(2)16-12(15-7)17-6-9-5-10(14)3-4-11(9)13/h3-5H,6,14H2,1-2H3.
What are the key properties of 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline?
4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 268.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 106922285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).