1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol

C9H18FNOS — CID 131164614

IUPAC1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol
SMILESCC1CCN(CC(O)CF)CCS1
InChIInChI=1S/C9H18FNOS/c1-8-2-3-11(4-5-13-8)7-9(12)6-10/h8-9,12H,2-7H2,1H3
InChIKeyAIYJZACOFRRXED-UHFFFAOYSA-N
MW207.31 g/mol
LogP1.14
Rot. Bonds3

About 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol

1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 131164614) has the molecular formula C9H18FNOS and a molecular weight of 207.31 g/mol. Its IUPAC name is 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol
PubChem CID131164614
Molecular FormulaC9H18FNOS
Molecular Weight207.31 g/mol
Exact Mass207.11
IUPAC Name1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol
SMILESCC1CCN(CC(O)CF)CCS1
InChIInChI=1S/C9H18FNOS/c1-8-2-3-11(4-5-13-8)7-9(12)6-10/h8-9,12H,2-7H2,1H3
InChIKeyAIYJZACOFRRXED-UHFFFAOYSA-N
XLogP1.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol (CID 131164614) is 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol is CC1CCN(CC(O)CF)CCS1.
What is the InChIKey of 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is AIYJZACOFRRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNOS/c1-8-2-3-11(4-5-13-8)7-9(12)6-10/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol?
1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 207.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(7-methyl-1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 131164614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).