3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline

C11H11ClN2OS — CID 43305486

IUPAC3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2ccc(N)cc2Cl)no1
InChIInChI=1S/C11H11ClN2OS/c1-7-4-9(14-15-7)6-16-11-3-2-8(13)5-10(11)12/h2-5H,6,13H2,1H3
InChIKeyUKWIPZWFNZJVPC-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.51
Rot. Bonds3

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

3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline (PubChem CID 43305486) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
PubChem CID43305486
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
SMILESCc1cc(CSc2ccc(N)cc2Cl)no1
InChIInChI=1S/C11H11ClN2OS/c1-7-4-9(14-15-7)6-16-11-3-2-8(13)5-10(11)12/h2-5H,6,13H2,1H3
InChIKeyUKWIPZWFNZJVPC-UHFFFAOYSA-N
XLogP3.51
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.51
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

3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054963
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline
CID 80606339
3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 43305073
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline (CID 43305486) is 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline is Cc1cc(CSc2ccc(N)cc2Cl)no1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
The InChIKey is UKWIPZWFNZJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c1-7-4-9(14-15-7)6-16-11-3-2-8(13)5-10(11)12/h2-5H,6,13H2,1H3.
What are the key properties of 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline?
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline has a molecular weight of 254.74 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43305486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).