[5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol

C7H14O2S2 — CID 88945775

IUPAC[5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol
SMILESCSCC1(CS)COCOC1
InChIInChI=1S/C7H14O2S2/c1-11-5-7(4-10)2-8-6-9-3-7/h10H,2-6H2,1H3
InChIKeyZLFHWRUQFUSPQJ-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.27
Rot. Bonds3

About [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol

[5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol (PubChem CID 88945775) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol.

Molecular Properties

Compound Name[5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol
PubChem CID88945775
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name[5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol
SMILESCSCC1(CS)COCOC1
InChIInChI=1S/C7H14O2S2/c1-11-5-7(4-10)2-8-6-9-3-7/h10H,2-6H2,1H3
InChIKeyZLFHWRUQFUSPQJ-UHFFFAOYSA-N
XLogP1.27
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol?
The IUPAC name of [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol (CID 88945775) is [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol.
What is the SMILES notation for [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol?
The canonical SMILES for [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol is CSCC1(CS)COCOC1.
What is the InChIKey of [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol?
The InChIKey is ZLFHWRUQFUSPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-11-5-7(4-10)2-8-6-9-3-7/h10H,2-6H2,1H3.
What are the key properties of [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol?
[5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol has a molecular weight of 194.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylsulfanylmethyl)-1,3-dioxan-5-yl]methanethiol is sourced from PubChem (CID 88945775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).