4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine

C18H18ClNOS — CID 14772338

IUPAC4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
SMILESClc1ccc2c(c1)CC(N1CCOCC1)c1ccccc1S2
InChIInChI=1S/C18H18ClNOS/c19-14-5-6-17-13(11-14)12-16(20-7-9-21-10-8-20)15-3-1-2-4-18(15)22-17/h1-6,11,16H,7-10,12H2
InChIKeyDBLJIDOYFXAYIA-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.42
Rot. Bonds1

About 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine

4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine (PubChem CID 14772338) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine.

Molecular Properties

Compound Name4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
PubChem CID14772338
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
SMILESClc1ccc2c(c1)CC(N1CCOCC1)c1ccccc1S2
InChIInChI=1S/C18H18ClNOS/c19-14-5-6-17-13(11-14)12-16(20-7-9-21-10-8-20)15-3-1-2-4-18(15)22-17/h1-6,11,16H,7-10,12H2
InChIKeyDBLJIDOYFXAYIA-UHFFFAOYSA-N
XLogP4.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine?
The IUPAC name of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine (CID 14772338) is 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine.
What is the SMILES notation for 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine?
The canonical SMILES for 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine is Clc1ccc2c(c1)CC(N1CCOCC1)c1ccccc1S2.
What is the InChIKey of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine?
The InChIKey is DBLJIDOYFXAYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c19-14-5-6-17-13(11-14)12-16(20-7-9-21-10-8-20)15-3-1-2-4-18(15)22-17/h1-6,11,16H,7-10,12H2.
What are the key properties of 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine?
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine has a molecular weight of 331.87 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine is sourced from PubChem (CID 14772338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).