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

C12H17ClO3S — CID 83925566

IUPAC3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
SMILESCOc1c(Cl)cc(CCCS)c(OC)c1OC
InChIInChI=1S/C12H17ClO3S/c1-14-10-8(5-4-6-17)7-9(13)11(15-2)12(10)16-3/h7,17H,4-6H2,1-3H3
InChIKeyJMUJKYBLMUQGOD-UHFFFAOYSA-N
MW276.78 g/mol
LogP3.23
Rot. Bonds6

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

3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol (PubChem CID 83925566) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
PubChem CID83925566
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
SMILESCOc1c(Cl)cc(CCCS)c(OC)c1OC
InChIInChI=1S/C12H17ClO3S/c1-14-10-8(5-4-6-17)7-9(13)11(15-2)12(10)16-3/h7,17H,4-6H2,1-3H3
InChIKeyJMUJKYBLMUQGOD-UHFFFAOYSA-N
XLogP3.23
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol?
The IUPAC name of 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol (CID 83925566) is 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol?
The canonical SMILES for 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol is COc1c(Cl)cc(CCCS)c(OC)c1OC.
What is the InChIKey of 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol?
The InChIKey is JMUJKYBLMUQGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/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-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol?
3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol has a molecular weight of 276.78 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol is sourced from PubChem (CID 83925566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).