3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol

C12H26O3S2 — CID 175321027

IUPAC3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol
SMILESCCOC(C)C(OCC)(OCC)SCCCS
InChIInChI=1S/C12H26O3S2/c1-5-13-11(4)12(14-6-2,15-7-3)17-10-8-9-16/h11,16H,5-10H2,1-4H3
InChIKeyXJYJPFZUFBVRSE-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.19
Rot. Bonds11

About 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol

3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol (PubChem CID 175321027) has the molecular formula C12H26O3S2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol
PubChem CID175321027
Molecular FormulaC12H26O3S2
Molecular Weight282.47 g/mol
Exact Mass282.13
IUPAC Name3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol
SMILESCCOC(C)C(OCC)(OCC)SCCCS
InChIInChI=1S/C12H26O3S2/c1-5-13-11(4)12(14-6-2,15-7-3)17-10-8-9-16/h11,16H,5-10H2,1-4H3
InChIKeyXJYJPFZUFBVRSE-UHFFFAOYSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(1,2-diethoxy-1-silylpropyl)silane
CID 175503971
dibutyl(1,1,2-triethoxypropyl)phosphane
CID 175262630
2-[butan-2-yl(propan-2-yl)amino]sulfanylethanethiol
CID 130246819
S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate
CID 15047936
mercaptopropyldiethoxymethylsilane
CID 53425327
N-[2-[butan-2-yl(methyl)amino]sulfanylethylsulfanyl]-N-methylbutan-2-amine
CID 130249112
4-[tris(4-sulfanylbutylsulfanyl)methylsulfanyl]butane-1-thiol
CID 175446478
(2S)-N-(2-tert-butylsulfanylethyl)-2-ethoxypropanamide
CID 95174714
4-(2-methylbutylsulfanyl)butane-1-thiol
CID 107766515
2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane
CID 142079258
2-(2,2-diethoxyethylsulfanyl)-2-methylpropane
CID 10998208
3,3-diethoxy-6-sulfanylhexan-1-ol
CID 91147658

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol?
The IUPAC name of 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol (CID 175321027) is 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol.
What is the SMILES notation for 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol?
The canonical SMILES for 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol is CCOC(C)C(OCC)(OCC)SCCCS.
What is the InChIKey of 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol?
The InChIKey is XJYJPFZUFBVRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S2/c1-5-13-11(4)12(14-6-2,15-7-3)17-10-8-9-16/h11,16H,5-10H2,1-4H3.
What are the key properties of 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol?
3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol has a molecular weight of 282.47 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2-triethoxypropylsulfanyl)propane-1-thiol is sourced from PubChem (CID 175321027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).