1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine

C13H18ClNOS — CID 79325832

IUPAC1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1COC1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNOS/c1-2-12(15)13(17-11-7-16-8-11)9-4-3-5-10(14)6-9/h3-6,11-13H,2,7-8,15H2,1H3
InChIKeyIKBTVBWOOBQKPD-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.25
Rot. Bonds5

About 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine

1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine (PubChem CID 79325832) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
PubChem CID79325832
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1COC1)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNOS/c1-2-12(15)13(17-11-7-16-8-11)9-4-3-5-10(14)6-9/h3-6,11-13H,2,7-8,15H2,1H3
InChIKeyIKBTVBWOOBQKPD-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-1-cyclohexylsulfanylbutan-2-amine
CID 63538085
3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylbutan-2-ol
CID 107770431
1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325822
1-(2-methoxyphenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325944
1-cyclohexylsulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 55019688
1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine
CID 63538084
1-(3-methylthiophen-2-yl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325828
1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
CID 66393212
methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
1-(3-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55020028
5-(3-chlorophenyl)nonane-3,7-diamine
CID 170889684
1-(3-chlorophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987402

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine (CID 79325832) is 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine is CCC(N)C(SC1COC1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The InChIKey is IKBTVBWOOBQKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-2-12(15)13(17-11-7-16-8-11)9-4-3-5-10(14)6-9/h3-6,11-13H,2,7-8,15H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine has a molecular weight of 271.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 79325832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).