1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol

C4H4F6OS — CID 58864042

IUPAC1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol
SMILESOC(CS)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6OS/c5-3(6,7)2(11,1-12)4(8,9)10/h11-12H,1H2
InChIKeyWZXWKGDYYZTLKY-UHFFFAOYSA-N
MW214.13 g/mol
LogP1.77
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol (PubChem CID 58864042) has the molecular formula C4H4F6OS and a molecular weight of 214.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol
PubChem CID58864042
Molecular FormulaC4H4F6OS
Molecular Weight214.13 g/mol
Exact Mass213.99
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol
SMILESOC(CS)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6OS/c5-3(6,7)2(11,1-12)4(8,9)10/h11-12H,1H2
InChIKeyWZXWKGDYYZTLKY-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol (CID 58864042) is 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol is OC(CS)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol?
The InChIKey is WZXWKGDYYZTLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6OS/c5-3(6,7)2(11,1-12)4(8,9)10/h11-12H,1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol has a molecular weight of 214.13 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(sulfanylmethyl)propan-2-ol is sourced from PubChem (CID 58864042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).