2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol

C9H20O3S2 — CID 88823162

IUPAC2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)COC(S)(S)CC
InChIInChI=1S/C9H20O3S2/c1-3-8(5-10,6-11)7-12-9(13,14)4-2/h10-11,13-14H,3-7H2,1-2H3
InChIKeyFCSIMYMUZDAJPB-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.31
Rot. Bonds7

About 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol

2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol (PubChem CID 88823162) has the molecular formula C9H20O3S2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol
PubChem CID88823162
Molecular FormulaC9H20O3S2
Molecular Weight240.39 g/mol
Exact Mass240.09
IUPAC Name2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)COC(S)(S)CC
InChIInChI=1S/C9H20O3S2/c1-3-8(5-10,6-11)7-12-9(13,14)4-2/h10-11,13-14H,3-7H2,1-2H3
InChIKeyFCSIMYMUZDAJPB-UHFFFAOYSA-N
XLogP1.31
TPSA49.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol (CID 88823162) is 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol is CCC(CO)(CO)COC(S)(S)CC.
What is the InChIKey of 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol?
The InChIKey is FCSIMYMUZDAJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S2/c1-3-8(5-10,6-11)7-12-9(13,14)4-2/h10-11,13-14H,3-7H2,1-2H3.
What are the key properties of 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol?
2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol has a molecular weight of 240.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(sulfanyl)propoxymethyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 88823162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).