1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol

C8H14F3NOS — CID 63902455

IUPAC1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESOC(CN1CCCSCC1)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c9-8(10,11)7(13)6-12-2-1-4-14-5-3-12/h7,13H,1-6H2
InChIKeyIELZLOBHRAGYBB-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.35
Rot. Bonds2

About 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol

1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 63902455) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol
PubChem CID63902455
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESOC(CN1CCCSCC1)C(F)(F)F
InChIInChI=1S/C8H14F3NOS/c9-8(10,11)7(13)6-12-2-1-4-14-5-3-12/h7,13H,1-6H2
InChIKeyIELZLOBHRAGYBB-UHFFFAOYSA-N
XLogP1.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol (CID 63902455) is 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol is OC(CN1CCCSCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is IELZLOBHRAGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c9-8(10,11)7(13)6-12-2-1-4-14-5-3-12/h7,13H,1-6H2.
What are the key properties of 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol?
1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 229.27 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 63902455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).