1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol

C15H32O3S3 — CID 57256412

IUPAC1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol
SMILESCCC(COCC(C)S)(COCC(C)S)COCC(C)S
InChIInChI=1S/C15H32O3S3/c1-5-15(9-16-6-12(2)19,10-17-7-13(3)20)11-18-8-14(4)21/h12-14,19-21H,5-11H2,1-4H3
InChIKeyHYLHMKQUGQUEOB-UHFFFAOYSA-N
MW356.62 g/mol
LogP3.39
Rot. Bonds13

About 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol

1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol (PubChem CID 57256412) has the molecular formula C15H32O3S3 and a molecular weight of 356.62 g/mol. Its IUPAC name is 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol
PubChem CID57256412
Molecular FormulaC15H32O3S3
Molecular Weight356.62 g/mol
Exact Mass356.15
IUPAC Name1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol
SMILESCCC(COCC(C)S)(COCC(C)S)COCC(C)S
InChIInChI=1S/C15H32O3S3/c1-5-15(9-16-6-12(2)19,10-17-7-13(3)20)11-18-8-14(4)21/h12-14,19-21H,5-11H2,1-4H3
InChIKeyHYLHMKQUGQUEOB-UHFFFAOYSA-N
XLogP3.39
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol?
The IUPAC name of 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol (CID 57256412) is 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol.
What is the SMILES notation for 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol?
The canonical SMILES for 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol is CCC(COCC(C)S)(COCC(C)S)COCC(C)S.
What is the InChIKey of 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol?
The InChIKey is HYLHMKQUGQUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3S3/c1-5-15(9-16-6-12(2)19,10-17-7-13(3)20)11-18-8-14(4)21/h12-14,19-21H,5-11H2,1-4H3.
What are the key properties of 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol?
1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol has a molecular weight of 356.62 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(2-sulfanylpropoxymethyl)butoxy]propane-2-thiol is sourced from PubChem (CID 57256412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).