3-butylsulfanyl-1,1,1-trifluoropropan-2-ol

C7H13F3OS — CID 63899412

IUPAC3-butylsulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCCCCSCC(O)C(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3
InChIKeyDUPYDMIZFDHMAR-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.44
Rot. Bonds5

About 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol

3-butylsulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 63899412) has the molecular formula C7H13F3OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-butylsulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID63899412
Molecular FormulaC7H13F3OS
Molecular Weight202.24 g/mol
Exact Mass202.06
IUPAC Name3-butylsulfanyl-1,1,1-trifluoropropan-2-ol
SMILESCCCCSCC(O)C(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3
InChIKeyDUPYDMIZFDHMAR-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol (CID 63899412) is 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol is CCCCSCC(O)C(F)(F)F.
What is the InChIKey of 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is DUPYDMIZFDHMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3OS/c1-2-3-4-12-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3.
What are the key properties of 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol?
3-butylsulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 202.24 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).