3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol

C6H14O3S2 — CID 154193686

IUPAC3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol
SMILESCC(CO)OCC(O)C(S)S
InChIInChI=1S/C6H14O3S2/c1-4(2-7)9-3-5(8)6(10)11/h4-8,10-11H,2-3H2,1H3
InChIKeyMYYWHINFCCAANL-UHFFFAOYSA-N
MW198.31 g/mol
LogP-0.07
Rot. Bonds5

About 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol

3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol (PubChem CID 154193686) has the molecular formula C6H14O3S2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol
PubChem CID154193686
Molecular FormulaC6H14O3S2
Molecular Weight198.31 g/mol
Exact Mass198.04
IUPAC Name3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol
SMILESCC(CO)OCC(O)C(S)S
InChIInChI=1S/C6H14O3S2/c1-4(2-7)9-3-5(8)6(10)11/h4-8,10-11H,2-3H2,1H3
InChIKeyMYYWHINFCCAANL-UHFFFAOYSA-N
XLogP-0.07
TPSA49.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 5-0.07
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 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol?
The IUPAC name of 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol (CID 154193686) is 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol.
What is the SMILES notation for 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol?
The canonical SMILES for 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol is CC(CO)OCC(O)C(S)S.
What is the InChIKey of 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol?
The InChIKey is MYYWHINFCCAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S2/c1-4(2-7)9-3-5(8)6(10)11/h4-8,10-11H,2-3H2,1H3.
What are the key properties of 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol?
3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol has a molecular weight of 198.31 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yloxy)-1,1-bis(sulfanyl)propan-2-ol is sourced from PubChem (CID 154193686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).