1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol

C8H16O4S — CID 18341902

IUPAC1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol
SMILESCSCC(O)COCOCC1CO1
InChIInChI=1S/C8H16O4S/c1-13-5-7(9)2-10-6-11-3-8-4-12-8/h7-9H,2-6H2,1H3
InChIKeyLHLJQNIAVKOICP-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.10
Rot. Bonds8

About 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol

1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol (PubChem CID 18341902) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol.

Molecular Properties

Compound Name1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol
PubChem CID18341902
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol
SMILESCSCC(O)COCOCC1CO1
InChIInChI=1S/C8H16O4S/c1-13-5-7(9)2-10-6-11-3-8-4-12-8/h7-9H,2-6H2,1H3
InChIKeyLHLJQNIAVKOICP-UHFFFAOYSA-N
XLogP0.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.10
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol?
The IUPAC name of 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol (CID 18341902) is 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol.
What is the SMILES notation for 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol?
The canonical SMILES for 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol is CSCC(O)COCOCC1CO1.
What is the InChIKey of 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol?
The InChIKey is LHLJQNIAVKOICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-13-5-7(9)2-10-6-11-3-8-4-12-8/h7-9H,2-6H2,1H3.
What are the key properties of 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol?
1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol has a molecular weight of 208.28 g/mol, XLogP of 0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-(oxiran-2-ylmethoxymethoxy)propan-2-ol is sourced from PubChem (CID 18341902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).