(7S)-7-(3-chlorophenyl)-1,4-thiazepane

C11H14ClNS — CID 97102826

IUPAC(7S)-7-(3-chlorophenyl)-1,4-thiazepane
SMILESClc1cccc([C@@H]2CCNCCS2)c1
InChIInChI=1S/C11H14ClNS/c12-10-3-1-2-9(8-10)11-4-5-13-6-7-14-11/h1-3,8,11,13H,4-7H2/t11-/m0/s1
InChIKeyLEPJJJMJAVLCCJ-NSHDSACASA-N
MW227.76 g/mol
LogP3.11
Rot. Bonds1

About (7S)-7-(3-chlorophenyl)-1,4-thiazepane

(7S)-7-(3-chlorophenyl)-1,4-thiazepane (PubChem CID 97102826) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is (7S)-7-(3-chlorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name(7S)-7-(3-chlorophenyl)-1,4-thiazepane
PubChem CID97102826
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name(7S)-7-(3-chlorophenyl)-1,4-thiazepane
SMILESClc1cccc([C@@H]2CCNCCS2)c1
InChIInChI=1S/C11H14ClNS/c12-10-3-1-2-9(8-10)11-4-5-13-6-7-14-11/h1-3,8,11,13H,4-7H2/t11-/m0/s1
InChIKeyLEPJJJMJAVLCCJ-NSHDSACASA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-chlorophenyl)-2-piperidin-4-yl-4,5-dihydro-1,3-oxazole
CID 115061491
5-(3-chlorophenyl)-1,3-oxazolidine
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(7S)-7-(2,5-difluorophenyl)-1,4-thiazepane
CID 124680748
2-(3-chloro-4-fluorophenyl)thiomorpholine
CID 82649796
3-(3-chlorophenyl)azetidine;hydrochloride
CID 72698856
2-(3-chlorophenyl)-1,3-thiazolidin-4-one
CID 5050533
4-(3-piperidin-4-ylphenyl)piperidine
CID 91123464
3-(3-chlorophenyl)-4-cyclopentylpiperidine
CID 79431788
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
3-(3-chlorophenyl)-4-(3,4-difluorophenyl)piperidine
CID 79433508
1-chloro-3-cyclobutylbenzene;methane
CID 178166077
(R)-(3-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314128

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-chlorophenyl)-1,4-thiazepane?
The IUPAC name of (7S)-7-(3-chlorophenyl)-1,4-thiazepane (CID 97102826) is (7S)-7-(3-chlorophenyl)-1,4-thiazepane.
What is the SMILES notation for (7S)-7-(3-chlorophenyl)-1,4-thiazepane?
The canonical SMILES for (7S)-7-(3-chlorophenyl)-1,4-thiazepane is Clc1cccc([C@@H]2CCNCCS2)c1.
What is the InChIKey of (7S)-7-(3-chlorophenyl)-1,4-thiazepane?
The InChIKey is LEPJJJMJAVLCCJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H14ClNS/c12-10-3-1-2-9(8-10)11-4-5-13-6-7-14-11/h1-3,8,11,13H,4-7H2/t11-/m0/s1.
What are the key properties of (7S)-7-(3-chlorophenyl)-1,4-thiazepane?
(7S)-7-(3-chlorophenyl)-1,4-thiazepane has a molecular weight of 227.76 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-chlorophenyl)-1,4-thiazepane is sourced from PubChem (CID 97102826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).