1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol

C11H24O3S3 — CID 88730412

IUPAC1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol
SMILESCCSC(O)C(C)(C(O)SCC)C(O)SCC
InChIInChI=1S/C11H24O3S3/c1-5-15-8(12)11(4,9(13)16-6-2)10(14)17-7-3/h8-10,12-14H,5-7H2,1-4H3
InChIKeyXAAVUJHJKKPMNT-UHFFFAOYSA-N
MW300.51 g/mol
LogP2.21
Rot. Bonds9

About 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol

1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol (PubChem CID 88730412) has the molecular formula C11H24O3S3 and a molecular weight of 300.51 g/mol. Its IUPAC name is 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol
PubChem CID88730412
Molecular FormulaC11H24O3S3
Molecular Weight300.51 g/mol
Exact Mass300.09
IUPAC Name1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol
SMILESCCSC(O)C(C)(C(O)SCC)C(O)SCC
InChIInChI=1S/C11H24O3S3/c1-5-15-8(12)11(4,9(13)16-6-2)10(14)17-7-3/h8-10,12-14H,5-7H2,1-4H3
InChIKeyXAAVUJHJKKPMNT-UHFFFAOYSA-N
XLogP2.21
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol (CID 88730412) is 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol is CCSC(O)C(C)(C(O)SCC)C(O)SCC.
What is the InChIKey of 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol?
The InChIKey is XAAVUJHJKKPMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S3/c1-5-15-8(12)11(4,9(13)16-6-2)10(14)17-7-3/h8-10,12-14H,5-7H2,1-4H3.
What are the key properties of 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol?
1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol has a molecular weight of 300.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 88730412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).