2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol

C8H18O2S — CID 19373362

IUPAC2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol
SMILESCC(C)(C)C(CO)(CO)CS
InChIInChI=1S/C8H18O2S/c1-7(2,3)8(4-9,5-10)6-11/h9-11H,4-6H2,1-3H3
InChIKeyWQUVDSOMCUXEME-UHFFFAOYSA-N
MW178.30 g/mol
LogP0.93
Rot. Bonds3

About 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol

2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol (PubChem CID 19373362) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol
PubChem CID19373362
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol
SMILESCC(C)(C)C(CO)(CO)CS
InChIInChI=1S/C8H18O2S/c1-7(2,3)8(4-9,5-10)6-11/h9-11H,4-6H2,1-3H3
InChIKeyWQUVDSOMCUXEME-UHFFFAOYSA-N
XLogP0.93
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol?
The IUPAC name of 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol (CID 19373362) is 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol?
The canonical SMILES for 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol is CC(C)(C)C(CO)(CO)CS.
What is the InChIKey of 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol?
The InChIKey is WQUVDSOMCUXEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-7(2,3)8(4-9,5-10)6-11/h9-11H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol?
2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol has a molecular weight of 178.30 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(sulfanylmethyl)propane-1,3-diol is sourced from PubChem (CID 19373362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).