3-(4-propan-2-ylphenyl)-1,4-thiazepane

C14H21NS — CID 66218524

IUPAC3-(4-propan-2-ylphenyl)-1,4-thiazepane
SMILESCC(C)c1ccc(C2CSCCCN2)cc1
InChIInChI=1S/C14H21NS/c1-11(2)12-4-6-13(7-5-12)14-10-16-9-3-8-15-14/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeyDRPYIYJPYBIJOW-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.58
Rot. Bonds2

About 3-(4-propan-2-ylphenyl)-1,4-thiazepane

3-(4-propan-2-ylphenyl)-1,4-thiazepane (PubChem CID 66218524) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-1,4-thiazepane
PubChem CID66218524
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-(4-propan-2-ylphenyl)-1,4-thiazepane
SMILESCC(C)c1ccc(C2CSCCCN2)cc1
InChIInChI=1S/C14H21NS/c1-11(2)12-4-6-13(7-5-12)14-10-16-9-3-8-15-14/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeyDRPYIYJPYBIJOW-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-propan-2-ylphenyl)piperidine;hydrochloride
CID 171194841
3-naphthalen-2-yl-1,4-thiazepane
CID 66217047
3-(3,4-dichlorophenyl)-1,4-thiazepane
CID 66219260
3-[4-(trifluoromethoxy)phenyl]-1,4-thiazepane
CID 66218272
3-(4-propan-2-ylphenyl)thiolane
CID 168806701
3-(2-chlorophenyl)-1,4-thiazepane
CID 66217043
3-(4-ethoxyphenyl)thiomorpholine
CID 54164455
2-methyl-4-(4-propan-2-ylphenyl)azetidine
CID 116821931
3-(2-fluorophenyl)-1,4-thiazepane
CID 66219257
2-[4-(thian-3-yloxy)phenyl]piperidine
CID 117445021
3-(5-ethylthiophen-2-yl)-1,4-thiazepane
CID 66219256
2-[4-(dimethoxymethyl)phenyl]pyrrolidine
CID 84788037

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-1,4-thiazepane?
The IUPAC name of 3-(4-propan-2-ylphenyl)-1,4-thiazepane (CID 66218524) is 3-(4-propan-2-ylphenyl)-1,4-thiazepane.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-1,4-thiazepane?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-1,4-thiazepane is CC(C)c1ccc(C2CSCCCN2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-1,4-thiazepane?
The InChIKey is DRPYIYJPYBIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11(2)12-4-6-13(7-5-12)14-10-16-9-3-8-15-14/h4-7,11,14-15H,3,8-10H2,1-2H3.
What are the key properties of 3-(4-propan-2-ylphenyl)-1,4-thiazepane?
3-(4-propan-2-ylphenyl)-1,4-thiazepane has a molecular weight of 235.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-1,4-thiazepane is sourced from PubChem (CID 66218524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).