2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol

C8H18O2S — CID 115659404

IUPAC2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol
SMILESCC(C)OCCSC(C)CO
InChIInChI=1S/C8H18O2S/c1-7(2)10-4-5-11-8(3)6-9/h7-9H,4-6H2,1-3H3
InChIKeyNMENFXOTFDTYAA-UHFFFAOYSA-N
MW178.30 g/mol
LogP1.53
Rot. Bonds6

About 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol

2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol (PubChem CID 115659404) has the molecular formula C8H18O2S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol
PubChem CID115659404
Molecular FormulaC8H18O2S
Molecular Weight178.30 g/mol
Exact Mass178.10
IUPAC Name2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol
SMILESCC(C)OCCSC(C)CO
InChIInChI=1S/C8H18O2S/c1-7(2)10-4-5-11-8(3)6-9/h7-9H,4-6H2,1-3H3
InChIKeyNMENFXOTFDTYAA-UHFFFAOYSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-propan-2-yloxyethylsulfanyl)propan-1-ol?
The IUPAC name of 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol (CID 115659404) is 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol is CC(C)OCCSC(C)CO.
What is the InChIKey of 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol?
The InChIKey is NMENFXOTFDTYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S/c1-7(2)10-4-5-11-8(3)6-9/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol?
2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol has a molecular weight of 178.30 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol is sourced from PubChem (CID 115659404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).