4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol

C10H20O4S — CID 71215857

IUPAC4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol
SMILESCCSC1CCC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H20O4S/c1-2-15-7-4-3-6(5-11)8(12)10(14)9(7)13/h6-14H,2-5H2,1H3
InChIKeyMHMDRHMKAHHMTM-UHFFFAOYSA-N
MW236.33 g/mol
LogP-0.41
Rot. Bonds3

About 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol

4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol (PubChem CID 71215857) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol.

Molecular Properties

Compound Name4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol
PubChem CID71215857
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol
SMILESCCSC1CCC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H20O4S/c1-2-15-7-4-3-6(5-11)8(12)10(14)9(7)13/h6-14H,2-5H2,1H3
InChIKeyMHMDRHMKAHHMTM-UHFFFAOYSA-N
XLogP-0.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol?
The IUPAC name of 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol (CID 71215857) is 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol.
What is the SMILES notation for 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol?
The canonical SMILES for 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol is CCSC1CCC(CO)C(O)C(O)C1O.
What is the InChIKey of 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol?
The InChIKey is MHMDRHMKAHHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-2-15-7-4-3-6(5-11)8(12)10(14)9(7)13/h6-14H,2-5H2,1H3.
What are the key properties of 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol?
4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol has a molecular weight of 236.33 g/mol, XLogP of -0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol is sourced from PubChem (CID 71215857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).