5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol

C17H27BrOS — CID 18321981

IUPAC5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol
SMILESCCCCC(O)(CCCC)CCSc1ccc(Br)cc1
InChIInChI=1S/C17H27BrOS/c1-3-5-11-17(19,12-6-4-2)13-14-20-16-9-7-15(18)8-10-16/h7-10,19H,3-6,11-14H2,1-2H3
InChIKeySOWIWEZXTMJELG-UHFFFAOYSA-N
MW359.37 g/mol
LogP6.04
Rot. Bonds10

About 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol

5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol (PubChem CID 18321981) has the molecular formula C17H27BrOS and a molecular weight of 359.37 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol
PubChem CID18321981
Molecular FormulaC17H27BrOS
Molecular Weight359.37 g/mol
Exact Mass358.10
IUPAC Name5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol
SMILESCCCCC(O)(CCCC)CCSc1ccc(Br)cc1
InChIInChI=1S/C17H27BrOS/c1-3-5-11-17(19,12-6-4-2)13-14-20-16-9-7-15(18)8-10-16/h7-10,19H,3-6,11-14H2,1-2H3
InChIKeySOWIWEZXTMJELG-UHFFFAOYSA-N
XLogP6.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.37
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol?
The IUPAC name of 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol (CID 18321981) is 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol.
What is the SMILES notation for 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol?
The canonical SMILES for 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol is CCCCC(O)(CCCC)CCSc1ccc(Br)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol?
The InChIKey is SOWIWEZXTMJELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrOS/c1-3-5-11-17(19,12-6-4-2)13-14-20-16-9-7-15(18)8-10-16/h7-10,19H,3-6,11-14H2,1-2H3.
What are the key properties of 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol?
5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol has a molecular weight of 359.37 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)sulfanylethyl]nonan-5-ol is sourced from PubChem (CID 18321981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).