1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol

C9H13F3OS — CID 130564679

IUPAC1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol
SMILESC=C(C(O)C1CCCSC1)C(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-6(9(10,11)12)8(13)7-3-2-4-14-5-7/h7-8,13H,1-5H2
InChIKeyGVWIGTGVROIQKU-UHFFFAOYSA-N
MW226.26 g/mol
LogP2.61
Rot. Bonds2

About 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol

1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol (PubChem CID 130564679) has the molecular formula C9H13F3OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol
PubChem CID130564679
Molecular FormulaC9H13F3OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol
SMILESC=C(C(O)C1CCCSC1)C(F)(F)F
InChIInChI=1S/C9H13F3OS/c1-6(9(10,11)12)8(13)7-3-2-4-14-5-7/h7-8,13H,1-5H2
InChIKeyGVWIGTGVROIQKU-UHFFFAOYSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol?
The IUPAC name of 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol (CID 130564679) is 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol.
What is the SMILES notation for 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol?
The canonical SMILES for 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol is C=C(C(O)C1CCCSC1)C(F)(F)F.
What is the InChIKey of 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol?
The InChIKey is GVWIGTGVROIQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3OS/c1-6(9(10,11)12)8(13)7-3-2-4-14-5-7/h7-8,13H,1-5H2.
What are the key properties of 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol?
1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol has a molecular weight of 226.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-yl)-2-(trifluoromethyl)prop-2-en-1-ol is sourced from PubChem (CID 130564679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).