4-tert-butyl-1,2-dihydro-3-benzothiepine

C14H18S — CID 15122704

IUPAC4-tert-butyl-1,2-dihydro-3-benzothiepine
SMILESCC(C)(C)C1=Cc2ccccc2CCS1
InChIInChI=1S/C14H18S/c1-14(2,3)13-10-12-7-5-4-6-11(12)8-9-15-13/h4-7,10H,8-9H2,1-3H3
InChIKeyCRFOLFGZVPLQOG-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.36
Rot. Bonds

About 4-tert-butyl-1,2-dihydro-3-benzothiepine

4-tert-butyl-1,2-dihydro-3-benzothiepine (PubChem CID 15122704) has the molecular formula C14H18S and a molecular weight of 218.36 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dihydro-3-benzothiepine.

Molecular Properties

Compound Name4-tert-butyl-1,2-dihydro-3-benzothiepine
PubChem CID15122704
Molecular FormulaC14H18S
Molecular Weight218.36 g/mol
Exact Mass218.11
IUPAC Name4-tert-butyl-1,2-dihydro-3-benzothiepine
SMILESCC(C)(C)C1=Cc2ccccc2CCS1
InChIInChI=1S/C14H18S/c1-14(2,3)13-10-12-7-5-4-6-11(12)8-9-15-13/h4-7,10H,8-9H2,1-3H3
InChIKeyCRFOLFGZVPLQOG-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dihydro-3-benzothiepine?
The IUPAC name of 4-tert-butyl-1,2-dihydro-3-benzothiepine (CID 15122704) is 4-tert-butyl-1,2-dihydro-3-benzothiepine.
What is the SMILES notation for 4-tert-butyl-1,2-dihydro-3-benzothiepine?
The canonical SMILES for 4-tert-butyl-1,2-dihydro-3-benzothiepine is CC(C)(C)C1=Cc2ccccc2CCS1.
What is the InChIKey of 4-tert-butyl-1,2-dihydro-3-benzothiepine?
The InChIKey is CRFOLFGZVPLQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-14(2,3)13-10-12-7-5-4-6-11(12)8-9-15-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1,2-dihydro-3-benzothiepine?
4-tert-butyl-1,2-dihydro-3-benzothiepine has a molecular weight of 218.36 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dihydro-3-benzothiepine is sourced from PubChem (CID 15122704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).