2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol

C15H22BrNOS — CID 86779238

IUPAC2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol
SMILESCCC(O)(CNC1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNOS/c1-2-15(18,12-3-5-13(16)6-4-12)11-17-14-7-9-19-10-8-14/h3-6,14,17-18H,2,7-11H2,1H3
InChIKeyCPFPWPWYJGWRPE-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.53
Rot. Bonds5

About 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol

2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol (PubChem CID 86779238) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol
PubChem CID86779238
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol
SMILESCCC(O)(CNC1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNOS/c1-2-15(18,12-3-5-13(16)6-4-12)11-17-14-7-9-19-10-8-14/h3-6,14,17-18H,2,7-11H2,1H3
InChIKeyCPFPWPWYJGWRPE-UHFFFAOYSA-N
XLogP3.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol (CID 86779238) is 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol is CCC(O)(CNC1CCSCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol?
The InChIKey is CPFPWPWYJGWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-2-15(18,12-3-5-13(16)6-4-12)11-17-14-7-9-19-10-8-14/h3-6,14,17-18H,2,7-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol?
2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol has a molecular weight of 344.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol is sourced from PubChem (CID 86779238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).