4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one

C11H11NOS — CID 90911762

IUPAC4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one
SMILESO=C1CC=C(C2=CC=NC=CS2)CC1
InChIInChI=1S/C11H11NOS/c13-10-3-1-9(2-4-10)11-5-6-12-7-8-14-11/h1,5-8H,2-4H2
InChIKeyYZHRTWVQYWJAKC-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.84
Rot. Bonds1

About 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one

4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one (PubChem CID 90911762) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one
PubChem CID90911762
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one
SMILESO=C1CC=C(C2=CC=NC=CS2)CC1
InChIInChI=1S/C11H11NOS/c13-10-3-1-9(2-4-10)11-5-6-12-7-8-14-11/h1,5-8H,2-4H2
InChIKeyYZHRTWVQYWJAKC-UHFFFAOYSA-N
XLogP2.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one?
The IUPAC name of 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one (CID 90911762) is 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one is O=C1CC=C(C2=CC=NC=CS2)CC1.
What is the InChIKey of 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one?
The InChIKey is YZHRTWVQYWJAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c13-10-3-1-9(2-4-10)11-5-6-12-7-8-14-11/h1,5-8H,2-4H2.
What are the key properties of 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one?
4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one has a molecular weight of 205.28 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepin-7-yl)cyclohex-3-en-1-one is sourced from PubChem (CID 90911762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).