7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one

C15H19NOS — CID 115099822

IUPAC7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
SMILESCc1ccc2c(c1)NC(=O)C1(CCCCC1)CS2
InChIInChI=1S/C15H19NOS/c1-11-5-6-13-12(9-11)16-14(17)15(10-18-13)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17)
InChIKeyCRPOGMMBFBVPOT-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.99
Rot. Bonds

About 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one

7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one (PubChem CID 115099822) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
PubChem CID115099822
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
SMILESCc1ccc2c(c1)NC(=O)C1(CCCCC1)CS2
InChIInChI=1S/C15H19NOS/c1-11-5-6-13-12(9-11)16-14(17)15(10-18-13)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17)
InChIKeyCRPOGMMBFBVPOT-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099344
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099051
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one
CID 115098131
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
5-methyl-2,3-dihydro-1,3-benzothiazole
CID 22342374
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098459

Frequently Asked Questions

What is the IUPAC name of 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
The IUPAC name of 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one (CID 115099822) is 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
The canonical SMILES for 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one is Cc1ccc2c(c1)NC(=O)C1(CCCCC1)CS2.
What is the InChIKey of 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
The InChIKey is CRPOGMMBFBVPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-11-5-6-13-12(9-11)16-14(17)15(10-18-13)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17).
What are the key properties of 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one?
7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one has a molecular weight of 261.39 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one is sourced from PubChem (CID 115099822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).