(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone

C12H22N2OS2 — CID 107454657

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone
SMILESCC1(C)CCN(C(=O)C2CSCCN2)CCS1
InChIInChI=1S/C12H22N2OS2/c1-12(2)3-5-14(6-8-17-12)11(15)10-9-16-7-4-13-10/h10,13H,3-9H2,1-2H3
InChIKeyOOMUJLHBEFMRGT-UHFFFAOYSA-N
MW274.45 g/mol
LogP1.44
Rot. Bonds1

About (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone (PubChem CID 107454657) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone
PubChem CID107454657
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone
SMILESCC1(C)CCN(C(=O)C2CSCCN2)CCS1
InChIInChI=1S/C12H22N2OS2/c1-12(2)3-5-14(6-8-17-12)11(15)10-9-16-7-4-13-10/h10,13H,3-9H2,1-2H3
InChIKeyOOMUJLHBEFMRGT-UHFFFAOYSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-4-methylpiperidin-1-yl)-thiomorpholin-3-ylmethanone
CID 82916453
(3-hydroxy-3-methylpyrrolidin-1-yl)-thiomorpholin-3-ylmethanone
CID 103355836
8-(thiomorpholine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82908979
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 107457872
(2,2-dimethylthiomorpholin-4-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119791833
N-ethyl-1-(thiomorpholine-3-carbonyl)piperidine-4-carboxamide
CID 82909327
(3,3-dimethylpyrrolidin-1-yl)-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119322655
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-thiomorpholin-3-ylmethanone
CID 106313979
(3-aminocyclopentyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454532
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
4-(thiomorpholine-3-carbonyl)morpholine-2-carboxylic acid
CID 82908492
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone (CID 107454657) is (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone is CC1(C)CCN(C(=O)C2CSCCN2)CCS1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone?
The InChIKey is OOMUJLHBEFMRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-12(2)3-5-14(6-8-17-12)11(15)10-9-16-7-4-13-10/h10,13H,3-9H2,1-2H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone has a molecular weight of 274.45 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-thiomorpholin-3-ylmethanone is sourced from PubChem (CID 107454657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).