7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

C17H17ClS — CID 70369266

IUPAC7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccccc2SCc2c(Cl)cccc21
InChIInChI=1S/C17H17ClS/c1-11(2)17-12-7-5-8-15(18)14(12)10-19-16-9-4-3-6-13(16)17/h3-9,11,17H,10H2,1-2H3
InChIKeyVBSJBXWVBGVYBH-UHFFFAOYSA-N
MW288.84 g/mol
LogP5.73
Rot. Bonds1

About 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369266) has the molecular formula C17H17ClS and a molecular weight of 288.84 g/mol. Its IUPAC name is 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369266
Molecular FormulaC17H17ClS
Molecular Weight288.84 g/mol
Exact Mass288.07
IUPAC Name7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccccc2SCc2c(Cl)cccc21
InChIInChI=1S/C17H17ClS/c1-11(2)17-12-7-5-8-15(18)14(12)10-19-16-9-4-3-6-13(16)17/h3-9,11,17H,10H2,1-2H3
InChIKeyVBSJBXWVBGVYBH-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.84
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369266) is 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2ccccc2SCc2c(Cl)cccc21.
What is the InChIKey of 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is VBSJBXWVBGVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClS/c1-11(2)17-12-7-5-8-15(18)14(12)10-19-16-9-4-3-6-13(16)17/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 288.84 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).