3-(2-fluoropropan-2-yl)-6-methylthiazepine

C9H12FNS — CID 146415625

IUPAC3-(2-fluoropropan-2-yl)-6-methylthiazepine
SMILESCC1=CSN=C(C(C)(C)F)C=C1
InChIInChI=1S/C9H12FNS/c1-7-4-5-8(9(2,3)10)11-12-6-7/h4-6H,1-3H3
InChIKeyRQKMCSVEGYDULG-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.30
Rot. Bonds1

About 3-(2-fluoropropan-2-yl)-6-methylthiazepine

3-(2-fluoropropan-2-yl)-6-methylthiazepine (PubChem CID 146415625) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-(2-fluoropropan-2-yl)-6-methylthiazepine.

Molecular Properties

Compound Name3-(2-fluoropropan-2-yl)-6-methylthiazepine
PubChem CID146415625
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name3-(2-fluoropropan-2-yl)-6-methylthiazepine
SMILESCC1=CSN=C(C(C)(C)F)C=C1
InChIInChI=1S/C9H12FNS/c1-7-4-5-8(9(2,3)10)11-12-6-7/h4-6H,1-3H3
InChIKeyRQKMCSVEGYDULG-UHFFFAOYSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropropan-2-yl)-6-methylthiazepine?
The IUPAC name of 3-(2-fluoropropan-2-yl)-6-methylthiazepine (CID 146415625) is 3-(2-fluoropropan-2-yl)-6-methylthiazepine.
What is the SMILES notation for 3-(2-fluoropropan-2-yl)-6-methylthiazepine?
The canonical SMILES for 3-(2-fluoropropan-2-yl)-6-methylthiazepine is CC1=CSN=C(C(C)(C)F)C=C1.
What is the InChIKey of 3-(2-fluoropropan-2-yl)-6-methylthiazepine?
The InChIKey is RQKMCSVEGYDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c1-7-4-5-8(9(2,3)10)11-12-6-7/h4-6H,1-3H3.
What are the key properties of 3-(2-fluoropropan-2-yl)-6-methylthiazepine?
3-(2-fluoropropan-2-yl)-6-methylthiazepine has a molecular weight of 185.27 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropropan-2-yl)-6-methylthiazepine is sourced from PubChem (CID 146415625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).