2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol

C7H16O3S2 — CID 19777080

IUPAC2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol
SMILESOCCSCC(CO)SCCO
InChIInChI=1S/C7H16O3S2/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2
InChIKeyXZSGNAUUBPPASJ-UHFFFAOYSA-N
MW212.34 g/mol
LogP-0.20
Rot. Bonds8

About 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol

2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol (PubChem CID 19777080) has the molecular formula C7H16O3S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol
PubChem CID19777080
Molecular FormulaC7H16O3S2
Molecular Weight212.34 g/mol
Exact Mass212.05
IUPAC Name2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol
SMILESOCCSCC(CO)SCCO
InChIInChI=1S/C7H16O3S2/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2
InChIKeyXZSGNAUUBPPASJ-UHFFFAOYSA-N
XLogP-0.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol?
The IUPAC name of 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol (CID 19777080) is 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol?
The canonical SMILES for 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol is OCCSCC(CO)SCCO.
What is the InChIKey of 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol?
The InChIKey is XZSGNAUUBPPASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S2/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2.
What are the key properties of 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol?
2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol has a molecular weight of 212.34 g/mol, XLogP of -0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-hydroxyethylsulfanyl)propan-1-ol is sourced from PubChem (CID 19777080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).