(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol

C15H22FNOS — CID 107456630

IUPAC(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCSC(C)(C)CC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-11(18)12-4-5-14(13(16)10-12)17-7-6-15(2,3)19-9-8-17/h4-5,10-11,18H,6-9H2,1-3H3/t11-/m0/s1
InChIKeyOEKGOIADKZLVTA-NSHDSACASA-N
MW283.41 g/mol
LogP3.60
Rot. Bonds2

About (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol

(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol (PubChem CID 107456630) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
PubChem CID107456630
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC Name(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCSC(C)(C)CC2)c(F)c1
InChIInChI=1S/C15H22FNOS/c1-11(18)12-4-5-14(13(16)10-12)17-7-6-15(2,3)19-9-8-17/h4-5,10-11,18H,6-9H2,1-3H3/t11-/m0/s1
InChIKeyOEKGOIADKZLVTA-NSHDSACASA-N
XLogP3.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]ethanol
CID 78941148
(1R)-1-[4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorophenyl]ethanol
CID 78941130
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-ol
CID 43506027
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
(1S)-1-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]ethanol
CID 79010590
(1R)-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941064
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
1-[4-(3,4-dimethylpyrrolidin-1-yl)-3-fluorophenyl]ethanol
CID 79188918

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol (CID 107456630) is (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol is C[C@H](O)c1ccc(N2CCSC(C)(C)CC2)c(F)c1.
What is the InChIKey of (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol?
The InChIKey is OEKGOIADKZLVTA-NSHDSACASA-N. The full InChI is InChI=1S/C15H22FNOS/c1-11(18)12-4-5-14(13(16)10-12)17-7-6-15(2,3)19-9-8-17/h4-5,10-11,18H,6-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol?
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol has a molecular weight of 283.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol is sourced from PubChem (CID 107456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).