2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

C12H13ClN2OS — CID 114065071

IUPAC2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc(CCN)c(Cl)c2)n1
InChIInChI=1S/C12H13ClN2OS/c1-8-7-16-12(15-8)17-10-3-2-9(4-5-14)11(13)6-10/h2-3,6-7H,4-5,14H2,1H3
InChIKeyMWEZPCMYFCZIPF-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.29
Rot. Bonds4

About 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 114065071) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID114065071
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc(CCN)c(Cl)c2)n1
InChIInChI=1S/C12H13ClN2OS/c1-8-7-16-12(15-8)17-10-3-2-9(4-5-14)11(13)6-10/h2-3,6-7H,4-5,14H2,1H3
InChIKeyMWEZPCMYFCZIPF-UHFFFAOYSA-N
XLogP3.29
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[5-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923196
(1S)-1-[2-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923205
1-[3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923210
1-[5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923221
(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923239
[3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methanamine
CID 106923735
[3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methanamine
CID 106923738
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)phenyl]propan-2-amine
CID 106927092
1-[3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]propan-2-amine
CID 106927094
1-[3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 106927101
1-[4-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]propan-2-amine
CID 106927103
2-[3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106927104

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 114065071) is 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1coc(Sc2ccc(CCN)c(Cl)c2)n1.
What is the InChIKey of 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is MWEZPCMYFCZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8-7-16-12(15-8)17-10-3-2-9(4-5-14)11(13)6-10/h2-3,6-7H,4-5,14H2,1H3.
What are the key properties of 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 268.77 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 114065071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).