3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol

C11H16ClNOS — CID 107772258

IUPAC3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CN)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3
InChIKeyXMLAKKUENLKXLA-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.66
Rot. Bonds4

About 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol

3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol (PubChem CID 107772258) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol
PubChem CID107772258
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(CN)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3
InChIKeyXMLAKKUENLKXLA-UHFFFAOYSA-N
XLogP2.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-chloro-4-(hydroxymethyl)phenyl]sulfanylbutan-2-ol
CID 107772358
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]sulfanylbutan-2-ol
CID 107772234
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304
3-(2-amino-4,5-dichlorophenyl)sulfanylbutan-2-ol
CID 107770294
[3-chloro-4-(4-methylphenyl)sulfanylphenyl]methanamine
CID 63088855
2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
CID 81160707
1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
CID 81160444
2-(3-chloro-4-methylsulfanylphenyl)ethanamine
CID 81159751
[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]methanamine
CID 63404960
[3-chloro-4-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 63089190
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol (CID 107772258) is 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc(CN)cc1Cl.
What is the InChIKey of 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol?
The InChIKey is XMLAKKUENLKXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-7(14)8(2)15-11-4-3-9(6-13)5-10(11)12/h3-5,7-8,14H,6,13H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol?
3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol has a molecular weight of 245.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-chlorophenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).