1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol

C13H19BrOS — CID 18321995

IUPAC1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol
SMILESCCC(O)(CC)CCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-3-13(15,4-2)9-10-16-12-7-5-11(14)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyJUALLAXNQRFCPM-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.48
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol

1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol (PubChem CID 18321995) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol
PubChem CID18321995
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol
SMILESCCC(O)(CC)CCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrOS/c1-3-13(15,4-2)9-10-16-12-7-5-11(14)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyJUALLAXNQRFCPM-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol (CID 18321995) is 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol is CCC(O)(CC)CCSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol?
The InChIKey is JUALLAXNQRFCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-3-13(15,4-2)9-10-16-12-7-5-11(14)6-8-12/h5-8,15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol?
1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol has a molecular weight of 303.26 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-ethylpentan-3-ol is sourced from PubChem (CID 18321995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).