4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane

C19H29NS — CID 79312215

IUPAC4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
SMILESCC(C)(C)C1CCCN(CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C19H29NS/c1-19(2,3)16-8-6-11-20(12-10-16)14-17-13-15-7-4-5-9-18(15)21-17/h4-5,7,9,16-17H,6,8,10-14H2,1-3H3
InChIKeySXLDYBDNYAEWKY-UHFFFAOYSA-N
MW303.51 g/mol
LogP4.85
Rot. Bonds2

About 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane

4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane (PubChem CID 79312215) has the molecular formula C19H29NS and a molecular weight of 303.51 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane.

Molecular Properties

Compound Name4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
PubChem CID79312215
Molecular FormulaC19H29NS
Molecular Weight303.51 g/mol
Exact Mass303.20
IUPAC Name4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane
SMILESCC(C)(C)C1CCCN(CC2Cc3ccccc3S2)CC1
InChIInChI=1S/C19H29NS/c1-19(2,3)16-8-6-11-20(12-10-16)14-17-13-15-7-4-5-9-18(15)21-17/h4-5,7,9,16-17H,6,8,10-14H2,1-3H3
InChIKeySXLDYBDNYAEWKY-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
The IUPAC name of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane (CID 79312215) is 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane.
What is the SMILES notation for 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
The canonical SMILES for 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane is CC(C)(C)C1CCCN(CC2Cc3ccccc3S2)CC1.
What is the InChIKey of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
The InChIKey is SXLDYBDNYAEWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS/c1-19(2,3)16-8-6-11-20(12-10-16)14-17-13-15-7-4-5-9-18(15)21-17/h4-5,7,9,16-17H,6,8,10-14H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane?
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane has a molecular weight of 303.51 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azepane is sourced from PubChem (CID 79312215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).