4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane

C14H19NS2 — CID 79315028

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane
SMILESc1ccc2c(c1)CC(CN1CCCSCC1)S2
InChIInChI=1S/C14H19NS2/c1-2-5-14-12(4-1)10-13(17-14)11-15-6-3-8-16-9-7-15/h1-2,4-5,13H,3,6-11H2
InChIKeyJCWSABQDUKKIHL-UHFFFAOYSA-N
MW265.45 g/mol
LogP3.14
Rot. Bonds2

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane

4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane (PubChem CID 79315028) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane
PubChem CID79315028
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane
SMILESc1ccc2c(c1)CC(CN1CCCSCC1)S2
InChIInChI=1S/C14H19NS2/c1-2-5-14-12(4-1)10-13(17-14)11-15-6-3-8-16-9-7-15/h1-2,4-5,13H,3,6-11H2
InChIKeyJCWSABQDUKKIHL-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane (CID 79315028) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane is c1ccc2c(c1)CC(CN1CCCSCC1)S2.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane?
The InChIKey is JCWSABQDUKKIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS2/c1-2-5-14-12(4-1)10-13(17-14)11-15-6-3-8-16-9-7-15/h1-2,4-5,13H,3,6-11H2.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane?
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane has a molecular weight of 265.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 79315028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).