3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol

C12H17BrO3S — CID 83925670

IUPAC3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol
SMILESCOc1c(Br)cc(CCCS)c(OC)c1OC
InChIInChI=1S/C12H17BrO3S/c1-14-10-8(5-4-6-17)7-9(13)11(15-2)12(10)16-3/h7,17H,4-6H2,1-3H3
InChIKeyDHHAJJKIJXXUBT-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.34
Rot. Bonds6

About 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol

3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol (PubChem CID 83925670) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol
PubChem CID83925670
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol
SMILESCOc1c(Br)cc(CCCS)c(OC)c1OC
InChIInChI=1S/C12H17BrO3S/c1-14-10-8(5-4-6-17)7-9(13)11(15-2)12(10)16-3/h7,17H,4-6H2,1-3H3
InChIKeyDHHAJJKIJXXUBT-UHFFFAOYSA-N
XLogP3.34
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
CID 83925566
N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 96709381
1-(5-bromo-2,3,4-trimethoxyphenyl)-N-methylmethanamine
CID 96709380
2,4-dibromo-6-[3-(dimethylamino)propyl]-3-methoxyphenol
CID 170865443
3-(2,4-dimethoxyphenyl)propane-1-thiol
CID 94681824
2-(5-bromo-3-fluoro-2,4-dimethoxyphenyl)ethanol
CID 117447343
(5-bromo-3,4-dimethoxy-2-methylphenyl)methanol
CID 84710424
3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117496679
2-(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)ethanol
CID 117488210
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)acetic acid
CID 117466771
5,7-dibromo-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10641823
6-bromo-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
CID 117466700

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol?
The IUPAC name of 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol (CID 83925670) is 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol?
The canonical SMILES for 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol is COc1c(Br)cc(CCCS)c(OC)c1OC.
What is the InChIKey of 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol?
The InChIKey is DHHAJJKIJXXUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-14-10-8(5-4-6-17)7-9(13)11(15-2)12(10)16-3/h7,17H,4-6H2,1-3H3.
What are the key properties of 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol?
3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol has a molecular weight of 321.24 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol is sourced from PubChem (CID 83925670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).