3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one

C14H18OS — CID 82887302

IUPAC3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2cc(C(C)C)ccc2CS1
InChIInChI=1S/C14H18OS/c1-9(2)11-4-5-12-8-16-10(3)6-14(15)13(12)7-11/h4-5,7,9-10H,6,8H2,1-3H3
InChIKeyJTWPYTVJPDCRNI-UHFFFAOYSA-N
MW234.36 g/mol
LogP4.02
Rot. Bonds1

About 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one

3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82887302) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82887302
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2cc(C(C)C)ccc2CS1
InChIInChI=1S/C14H18OS/c1-9(2)11-4-5-12-8-16-10(3)6-14(15)13(12)7-11/h4-5,7,9-10H,6,8H2,1-3H3
InChIKeyJTWPYTVJPDCRNI-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82887302) is 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one is CC1CC(=O)c2cc(C(C)C)ccc2CS1.
What is the InChIKey of 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is JTWPYTVJPDCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-9(2)11-4-5-12-8-16-10(3)6-14(15)13(12)7-11/h4-5,7,9-10H,6,8H2,1-3H3.
What are the key properties of 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one?
3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 234.36 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82887302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).