3-naphthalen-2-yl-1,4-thiazepane

C15H17NS — CID 66217047

IUPAC3-naphthalen-2-yl-1,4-thiazepane
SMILESc1ccc2cc(C3CSCCCN3)ccc2c1
InChIInChI=1S/C15H17NS/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-17-9-3-8-16-15/h1-2,4-7,10,15-16H,3,8-9,11H2
InChIKeyWANWMZBJFUVLNM-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.61
Rot. Bonds1

About 3-naphthalen-2-yl-1,4-thiazepane

3-naphthalen-2-yl-1,4-thiazepane (PubChem CID 66217047) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-naphthalen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name3-naphthalen-2-yl-1,4-thiazepane
PubChem CID66217047
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name3-naphthalen-2-yl-1,4-thiazepane
SMILESc1ccc2cc(C3CSCCCN3)ccc2c1
InChIInChI=1S/C15H17NS/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-17-9-3-8-16-15/h1-2,4-7,10,15-16H,3,8-9,11H2
InChIKeyWANWMZBJFUVLNM-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-1,4-thiazepane?
The IUPAC name of 3-naphthalen-2-yl-1,4-thiazepane (CID 66217047) is 3-naphthalen-2-yl-1,4-thiazepane.
What is the SMILES notation for 3-naphthalen-2-yl-1,4-thiazepane?
The canonical SMILES for 3-naphthalen-2-yl-1,4-thiazepane is c1ccc2cc(C3CSCCCN3)ccc2c1.
What is the InChIKey of 3-naphthalen-2-yl-1,4-thiazepane?
The InChIKey is WANWMZBJFUVLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-17-9-3-8-16-15/h1-2,4-7,10,15-16H,3,8-9,11H2.
What are the key properties of 3-naphthalen-2-yl-1,4-thiazepane?
3-naphthalen-2-yl-1,4-thiazepane has a molecular weight of 243.38 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-1,4-thiazepane is sourced from PubChem (CID 66217047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).