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

C12H13ClN2OS — CID 106923212

IUPAC1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc(C(C)N)cc2Cl)n1
InChIInChI=1S/C12H13ClN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(8(2)14)5-10(11)13/h3-6,8H,14H2,1-2H3
InChIKeyGMHDNMDCDQWCPQ-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.81
Rot. Bonds3

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

1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 106923212) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID106923212
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc(C(C)N)cc2Cl)n1
InChIInChI=1S/C12H13ClN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(8(2)14)5-10(11)13/h3-6,8H,14H2,1-2H3
InChIKeyGMHDNMDCDQWCPQ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926626
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755
1-(4-chlorophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-2-amine
CID 106922073
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
3-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921558
(1S)-1-[5-fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923201
(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 106923212) is 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1coc(Sc2ccc(C(C)N)cc2Cl)n1.
What is the InChIKey of 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is GMHDNMDCDQWCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(8(2)14)5-10(11)13/h3-6,8H,14H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 268.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 106923212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).