3-(2,4-dimethoxyphenyl)propane-1-thiol

C11H16O2S — CID 94681824

IUPAC3-(2,4-dimethoxyphenyl)propane-1-thiol
SMILESCOc1ccc(CCCS)c(OC)c1
InChIInChI=1S/C11H16O2S/c1-12-10-6-5-9(4-3-7-14)11(8-10)13-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyBTNXXQFBAXKGJP-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.57
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)propane-1-thiol

3-(2,4-dimethoxyphenyl)propane-1-thiol (PubChem CID 94681824) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)propane-1-thiol
PubChem CID94681824
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-(2,4-dimethoxyphenyl)propane-1-thiol
SMILESCOc1ccc(CCCS)c(OC)c1
InChIInChI=1S/C11H16O2S/c1-12-10-6-5-9(4-3-7-14)11(8-10)13-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyBTNXXQFBAXKGJP-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
CID 115225109
1-decyl-2,4-dimethoxybenzene
CID 524862
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
1-[3-(2,4-dimethoxyphenyl)propyl]-4-ethoxy-2-methoxybenzene
CID 139826457
4-(2,4-dimethoxyphenyl)-N-methoxybutanamide
CID 11608534
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
2,4-dimethoxy-1-[3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]propyl]benzene
CID 139826649
3-(2,4-dimethoxyphenyl)propane-1-sulfonamide
CID 175051954
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzene
CID 54567492
methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)propane-1-thiol?
The IUPAC name of 3-(2,4-dimethoxyphenyl)propane-1-thiol (CID 94681824) is 3-(2,4-dimethoxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)propane-1-thiol?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)propane-1-thiol is COc1ccc(CCCS)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)propane-1-thiol?
The InChIKey is BTNXXQFBAXKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-12-10-6-5-9(4-3-7-14)11(8-10)13-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)propane-1-thiol?
3-(2,4-dimethoxyphenyl)propane-1-thiol has a molecular weight of 212.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)propane-1-thiol is sourced from PubChem (CID 94681824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).