4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol

C16H22FNO2S — CID 99777283

IUPAC4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol
SMILESOC1(CN[C@H]2CCCOc3cc(F)ccc32)CCSCC1
InChIInChI=1S/C16H22FNO2S/c17-12-3-4-13-14(2-1-7-20-15(13)10-12)18-11-16(19)5-8-21-9-6-16/h3-4,10,14,18-19H,1-2,5-9,11H2/t14-/m0/s1
InChIKeyZFIAYGJAMLWDKK-AWEZNQCLSA-N
MW311.42 g/mol
LogP2.89
Rot. Bonds3

About 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol

4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol (PubChem CID 99777283) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol
PubChem CID99777283
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol
SMILESOC1(CN[C@H]2CCCOc3cc(F)ccc32)CCSCC1
InChIInChI=1S/C16H22FNO2S/c17-12-3-4-13-14(2-1-7-20-15(13)10-12)18-11-16(19)5-8-21-9-6-16/h3-4,10,14,18-19H,1-2,5-9,11H2/t14-/m0/s1
InChIKeyZFIAYGJAMLWDKK-AWEZNQCLSA-N
XLogP2.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol with MolForge

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Related Compounds

(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol
CID 99820729
4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
CID 99777281
(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99853403
[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol
CID 99777272
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
2-[4-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]piperidin-1-yl]acetamide
CID 99853351
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 86814946
(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99820761
1-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 97338167
4-cyano-2,6-difluoro-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 122138652

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol?
The IUPAC name of 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol (CID 99777283) is 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol is OC1(CN[C@H]2CCCOc3cc(F)ccc32)CCSCC1.
What is the InChIKey of 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol?
The InChIKey is ZFIAYGJAMLWDKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-12-3-4-13-14(2-1-7-20-15(13)10-12)18-11-16(19)5-8-21-9-6-16/h3-4,10,14,18-19H,1-2,5-9,11H2/t14-/m0/s1.
What are the key properties of 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol?
4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol has a molecular weight of 311.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol is sourced from PubChem (CID 99777283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).