1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol

C9H18O3S3 — CID 18926754

IUPAC1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol
SMILESCC(S)C1COOOC1(C(C)S)C(C)S
InChIInChI=1S/C9H18O3S3/c1-5(13)8-4-10-12-11-9(8,6(2)14)7(3)15/h5-8,13-15H,4H2,1-3H3
InChIKeyGVXRYNAMSCEHBQ-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.19
Rot. Bonds3

About 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol

1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol (PubChem CID 18926754) has the molecular formula C9H18O3S3 and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol.

Molecular Properties

Compound Name1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol
PubChem CID18926754
Molecular FormulaC9H18O3S3
Molecular Weight270.44 g/mol
Exact Mass270.04
IUPAC Name1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol
SMILESCC(S)C1COOOC1(C(C)S)C(C)S
InChIInChI=1S/C9H18O3S3/c1-5(13)8-4-10-12-11-9(8,6(2)14)7(3)15/h5-8,13-15H,4H2,1-3H3
InChIKeyGVXRYNAMSCEHBQ-UHFFFAOYSA-N
XLogP2.19
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol?
The IUPAC name of 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol (CID 18926754) is 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol.
What is the SMILES notation for 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol?
The canonical SMILES for 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol is CC(S)C1COOOC1(C(C)S)C(C)S.
What is the InChIKey of 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol?
The InChIKey is GVXRYNAMSCEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S3/c1-5(13)8-4-10-12-11-9(8,6(2)14)7(3)15/h5-8,13-15H,4H2,1-3H3.
What are the key properties of 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol?
1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol has a molecular weight of 270.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol is sourced from PubChem (CID 18926754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).