2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol

C7H13F3OS — CID 66104728

IUPAC2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol
SMILESCC(CO)CSCCC(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-6(4-11)5-12-3-2-7(8,9)10/h6,11H,2-5H2,1H3
InChIKeyXOXXDMRDTPFKSR-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol

2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol (PubChem CID 66104728) has the molecular formula C7H13F3OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol
PubChem CID66104728
Molecular FormulaC7H13F3OS
Molecular Weight202.24 g/mol
Exact Mass202.06
IUPAC Name2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol
SMILESCC(CO)CSCCC(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-6(4-11)5-12-3-2-7(8,9)10/h6,11H,2-5H2,1H3
InChIKeyXOXXDMRDTPFKSR-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol (CID 66104728) is 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol is CC(CO)CSCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol?
The InChIKey is XOXXDMRDTPFKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3OS/c1-6(4-11)5-12-3-2-7(8,9)10/h6,11H,2-5H2,1H3.
What are the key properties of 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol?
2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol has a molecular weight of 202.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoropropylsulfanyl)propan-1-ol is sourced from PubChem (CID 66104728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).