3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol

C10H13BrO2S — CID 78912115

IUPAC3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrO2S/c11-9-3-1-8(2-4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7H2
InChIKeyZRJLUBFBZFKATE-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.04
Rot. Bonds5

About 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol

3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 78912115) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
PubChem CID78912115
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrO2S/c11-9-3-1-8(2-4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7H2
InChIKeyZRJLUBFBZFKATE-UHFFFAOYSA-N
XLogP2.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 115558397
3-[[5-(4-bromophenyl)furan-2-yl]methylsulfanyl]propane-1,2-diol
CID 79682209
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
CID 83171742
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene
CID 4084287
(2R)-3-[(3-bromothiophen-2-yl)methylsulfanyl]propane-1,2-diol
CID 97049222
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol (CID 78912115) is 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol is OCC(O)CSCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is ZRJLUBFBZFKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c11-9-3-1-8(2-4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol?
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 277.18 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 78912115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).