4-propan-2-yloxy-2-sulfanylbutan-1-ol

C7H16O2S — CID 19756010

IUPAC4-propan-2-yloxy-2-sulfanylbutan-1-ol
SMILESCC(C)OCCC(S)CO
InChIInChI=1S/C7H16O2S/c1-6(2)9-4-3-7(10)5-8/h6-8,10H,3-5H2,1-2H3
InChIKeyMLIPTOVROFQOBG-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.09
Rot. Bonds5

About 4-propan-2-yloxy-2-sulfanylbutan-1-ol

4-propan-2-yloxy-2-sulfanylbutan-1-ol (PubChem CID 19756010) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-propan-2-yloxy-2-sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-propan-2-yloxy-2-sulfanylbutan-1-ol
PubChem CID19756010
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name4-propan-2-yloxy-2-sulfanylbutan-1-ol
SMILESCC(C)OCCC(S)CO
InChIInChI=1S/C7H16O2S/c1-6(2)9-4-3-7(10)5-8/h6-8,10H,3-5H2,1-2H3
InChIKeyMLIPTOVROFQOBG-UHFFFAOYSA-N
XLogP1.09
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-propan-2-yloxyethyl)propane-1,3-diol
CID 79450702
3-methyl-1-propan-2-yloxybutane;propane-1,2-diol
CID 88620872
4-methyl-2-(2-propan-2-yloxyethyl)pentan-1-ol
CID 66060463
2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol
CID 115659404
3,5-dimethyl-1-propan-2-yloxyhexane
CID 155609202
2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 19893141
4-propan-2-yloxybutane-1,1-diol
CID 87074397
3-oxo-2-(2-propan-2-yloxyethyl)butanoic acid
CID 57132762
4-propan-2-yloxybutan-2-ylhydrazine
CID 130964571
2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 87184275
1,6-di(propan-2-yloxy)hexane
CID 10899702
2,5-bis(sulfanyl)pentan-1-ol
CID 90911589

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-2-sulfanylbutan-1-ol?
The IUPAC name of 4-propan-2-yloxy-2-sulfanylbutan-1-ol (CID 19756010) is 4-propan-2-yloxy-2-sulfanylbutan-1-ol.
What is the SMILES notation for 4-propan-2-yloxy-2-sulfanylbutan-1-ol?
The canonical SMILES for 4-propan-2-yloxy-2-sulfanylbutan-1-ol is CC(C)OCCC(S)CO.
What is the InChIKey of 4-propan-2-yloxy-2-sulfanylbutan-1-ol?
The InChIKey is MLIPTOVROFQOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-6(2)9-4-3-7(10)5-8/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-2-sulfanylbutan-1-ol?
4-propan-2-yloxy-2-sulfanylbutan-1-ol has a molecular weight of 164.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-2-sulfanylbutan-1-ol is sourced from PubChem (CID 19756010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).