1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine

C18H23NS2 — CID 10805468

IUPAC1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine
SMILESc1ccc2sc(C3(N4CCCCC4)CCSCC3)cc2c1
InChIInChI=1S/C18H23NS2/c1-4-10-19(11-5-1)18(8-12-20-13-9-18)17-14-15-6-2-3-7-16(15)21-17/h2-3,6-7,14H,1,4-5,8-13H2
InChIKeyWLYACZSGKBXCEA-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.11
Rot. Bonds2

About 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine

1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine (PubChem CID 10805468) has the molecular formula C18H23NS2 and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine
PubChem CID10805468
Molecular FormulaC18H23NS2
Molecular Weight317.52 g/mol
Exact Mass317.13
IUPAC Name1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine
SMILESc1ccc2sc(C3(N4CCCCC4)CCSCC3)cc2c1
InChIInChI=1S/C18H23NS2/c1-4-10-19(11-5-1)18(8-12-20-13-9-18)17-14-15-6-2-3-7-16(15)21-17/h2-3,6-7,14H,1,4-5,8-13H2
InChIKeyWLYACZSGKBXCEA-UHFFFAOYSA-N
XLogP5.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine?
The IUPAC name of 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine (CID 10805468) is 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine.
What is the SMILES notation for 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine?
The canonical SMILES for 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine is c1ccc2sc(C3(N4CCCCC4)CCSCC3)cc2c1.
What is the InChIKey of 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine?
The InChIKey is WLYACZSGKBXCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS2/c1-4-10-19(11-5-1)18(8-12-20-13-9-18)17-14-15-6-2-3-7-16(15)21-17/h2-3,6-7,14H,1,4-5,8-13H2.
What are the key properties of 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine?
1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine has a molecular weight of 317.52 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine is sourced from PubChem (CID 10805468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).