1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol

C13H19BrO3S — CID 106992332

IUPAC1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrO3S/c1-10(7-16-2)17-8-12(15)9-18-13-5-3-11(14)4-6-13/h3-6,10,12,15H,7-9H2,1-2H3
InChIKeyVNOHYWCOXMGHCB-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.95
Rot. Bonds8

About 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106992332) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106992332
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrO3S/c1-10(7-16-2)17-8-12(15)9-18-13-5-3-11(14)4-6-13/h3-6,10,12,15H,7-9H2,1-2H3
InChIKeyVNOHYWCOXMGHCB-UHFFFAOYSA-N
XLogP2.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-5-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991017
4-(2-hydroxy-3-methoxypropyl)sulfanylphenol
CID 63930264
1-(2-fluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992357
1-(1-methoxypropan-2-yloxy)-3-[3-[1-(methylamino)ethyl]phenyl]sulfanylpropan-2-ol
CID 106993054
1-(2,5-difluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992404
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
1-(3-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 63987420
1-(1-methoxypropan-2-yloxy)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 106992487
1-methoxy-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 107508429
1-(2-methoxyethylsulfanyl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992328
1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
CID 79575020

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106992332) is 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is VNOHYWCOXMGHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3S/c1-10(7-16-2)17-8-12(15)9-18-13-5-3-11(14)4-6-13/h3-6,10,12,15H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 335.26 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106992332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).