4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol

C15H30O2S2Si — CID 11724468

IUPAC4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
SMILESC[Si](C)(C)CCOCOC(CCS)CC1=CCCCS1
InChIInChI=1S/C15H30O2S2Si/c1-20(2,3)11-8-16-13-17-14(7-9-18)12-15-6-4-5-10-19-15/h6,14,18H,4-5,7-13H2,1-3H3
InChIKeyMTUVGISUXDHUHZ-UHFFFAOYSA-N
MW334.62 g/mol
LogP4.80
Rot. Bonds10

About 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol

4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol (PubChem CID 11724468) has the molecular formula C15H30O2S2Si and a molecular weight of 334.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
PubChem CID11724468
Molecular FormulaC15H30O2S2Si
Molecular Weight334.62 g/mol
Exact Mass334.15
IUPAC Name4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol
SMILESC[Si](C)(C)CCOCOC(CCS)CC1=CCCCS1
InChIInChI=1S/C15H30O2S2Si/c1-20(2,3)11-8-16-13-17-14(7-9-18)12-15-6-4-5-10-19-15/h6,14,18H,4-5,7-13H2,1-3H3
InChIKeyMTUVGISUXDHUHZ-UHFFFAOYSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
The IUPAC name of 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol (CID 11724468) is 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol.
What is the SMILES notation for 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
The canonical SMILES for 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol is C[Si](C)(C)CCOCOC(CCS)CC1=CCCCS1.
What is the InChIKey of 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
The InChIKey is MTUVGISUXDHUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S2Si/c1-20(2,3)11-8-16-13-17-14(7-9-18)12-15-6-4-5-10-19-15/h6,14,18H,4-5,7-13H2,1-3H3.
What are the key properties of 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol?
4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol has a molecular weight of 334.62 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-thiopyran-6-yl)-3-(2-trimethylsilylethoxymethoxy)butane-1-thiol is sourced from PubChem (CID 11724468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).