2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one

C11H19NOS2 — CID 131154504

IUPAC2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one
SMILESO=C1CCCCC1CN1CCSSCC1
InChIInChI=1S/C11H19NOS2/c13-11-4-2-1-3-10(11)9-12-5-7-14-15-8-6-12/h10H,1-9H2
InChIKeyGYUOZAOWDNCUIE-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.44
Rot. Bonds2

About 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one

2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one (PubChem CID 131154504) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one
PubChem CID131154504
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one
SMILESO=C1CCCCC1CN1CCSSCC1
InChIInChI=1S/C11H19NOS2/c13-11-4-2-1-3-10(11)9-12-5-7-14-15-8-6-12/h10H,1-9H2
InChIKeyGYUOZAOWDNCUIE-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(thiomorpholin-4-ylmethyl)cyclopentan-1-one
CID 62613350
2-(azetidin-1-ylmethyl)cycloheptan-1-one
CID 130548358
2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 62615095
2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]cyclohexan-1-one
CID 63007742
2-[(4-methylazepan-1-yl)methyl]cyclohexan-1-one
CID 63624486
2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one
CID 103502471
2-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 55133325
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]cycloheptan-1-one
CID 63160155
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclohexan-1-one
CID 79945871
2-[(3-methoxypiperidin-1-yl)methyl]cyclohexan-1-one
CID 102966895
2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentan-1-one
CID 62613226
2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopentan-1-one
CID 62968449

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one?
The IUPAC name of 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one (CID 131154504) is 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one is O=C1CCCCC1CN1CCSSCC1.
What is the InChIKey of 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one?
The InChIKey is GYUOZAOWDNCUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c13-11-4-2-1-3-10(11)9-12-5-7-14-15-8-6-12/h10H,1-9H2.
What are the key properties of 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one?
2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one has a molecular weight of 245.41 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,5-dithiazepan-5-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 131154504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).