2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol

C15H32O4S — CID 134417180

IUPAC2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol
SMILESOCC(CO)CCCC(CCS)CCCC(CO)CO
InChIInChI=1S/C15H32O4S/c16-9-14(10-17)5-1-3-13(7-8-20)4-2-6-15(11-18)12-19/h13-20H,1-12H2
InChIKeyPAXBWDYIJKRCJS-UHFFFAOYSA-N
MW308.48 g/mol
LogP1.46
Rot. Bonds14

About 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol

2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol (PubChem CID 134417180) has the molecular formula C15H32O4S and a molecular weight of 308.48 g/mol. Its IUPAC name is 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol.

Molecular Properties

Compound Name2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol
PubChem CID134417180
Molecular FormulaC15H32O4S
Molecular Weight308.48 g/mol
Exact Mass308.20
IUPAC Name2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol
SMILESOCC(CO)CCCC(CCS)CCCC(CO)CO
InChIInChI=1S/C15H32O4S/c16-9-14(10-17)5-1-3-13(7-8-20)4-2-6-15(11-18)12-19/h13-20H,1-12H2
InChIKeyPAXBWDYIJKRCJS-UHFFFAOYSA-N
XLogP1.46
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol?
The IUPAC name of 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol (CID 134417180) is 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol.
What is the SMILES notation for 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol?
The canonical SMILES for 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol is OCC(CO)CCCC(CCS)CCCC(CO)CO.
What is the InChIKey of 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol?
The InChIKey is PAXBWDYIJKRCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S/c16-9-14(10-17)5-1-3-13(7-8-20)4-2-6-15(11-18)12-19/h13-20H,1-12H2.
What are the key properties of 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol?
2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol has a molecular weight of 308.48 g/mol, XLogP of 1.46, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis(hydroxymethyl)-6-(2-sulfanylethyl)undecane-1,11-diol is sourced from PubChem (CID 134417180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).