3,4-dipropoxybenzenethiol

C12H18O2S — CID 28939740

IUPAC3,4-dipropoxybenzenethiol
SMILESCCCOc1ccc(S)cc1OCCC
InChIInChI=1S/C12H18O2S/c1-3-7-13-11-6-5-10(15)9-12(11)14-8-4-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyPBMLWAOOCUAUJY-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.55
Rot. Bonds6

About 3,4-dipropoxybenzenethiol

3,4-dipropoxybenzenethiol (PubChem CID 28939740) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3,4-dipropoxybenzenethiol.

Molecular Properties

Compound Name3,4-dipropoxybenzenethiol
PubChem CID28939740
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3,4-dipropoxybenzenethiol
SMILESCCCOc1ccc(S)cc1OCCC
InChIInChI=1S/C12H18O2S/c1-3-7-13-11-6-5-10(15)9-12(11)14-8-4-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyPBMLWAOOCUAUJY-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.55
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

2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
2,3,6,7-tetrapropoxyanthracene
CID 102343273
2-(3,4-dipropoxyanilino)ethanethiol
CID 83961561
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
sodium;hydride;4-propoxybenzenethiol
CID 175496916
4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol
CID 70397039
4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
CID 63440244
N-butyl-3,4-dipropoxyaniline
CID 83961551
4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
4-fluoro-1-methoxy-2-propoxybenzene
CID 126738516
(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
CID 101023199

Frequently Asked Questions

What is the IUPAC name of 3,4-dipropoxybenzenethiol?
The IUPAC name of 3,4-dipropoxybenzenethiol (CID 28939740) is 3,4-dipropoxybenzenethiol.
What is the SMILES notation for 3,4-dipropoxybenzenethiol?
The canonical SMILES for 3,4-dipropoxybenzenethiol is CCCOc1ccc(S)cc1OCCC.
What is the InChIKey of 3,4-dipropoxybenzenethiol?
The InChIKey is PBMLWAOOCUAUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-7-13-11-6-5-10(15)9-12(11)14-8-4-2/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3,4-dipropoxybenzenethiol?
3,4-dipropoxybenzenethiol has a molecular weight of 226.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dipropoxybenzenethiol is sourced from PubChem (CID 28939740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).