[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone

C12H20ClNOS — CID 116639039

IUPAC[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCCCCC1CCl
InChIInChI=1S/C12H20ClNOS/c13-8-11-4-2-1-3-6-14(11)12(15)10-5-7-16-9-10/h10-11H,1-9H2
InChIKeyNOTUGRNEQPGXCU-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.75
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone

[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone (PubChem CID 116639039) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone
PubChem CID116639039
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCCCCC1CCl
InChIInChI=1S/C12H20ClNOS/c13-8-11-4-2-1-3-6-14(11)12(15)10-5-7-16-9-10/h10-11H,1-9H2
InChIKeyNOTUGRNEQPGXCU-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 164655881
[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595569
2-[1-(thiolane-3-carbonyl)piperidin-2-yl]cyclohexan-1-one
CID 79553717
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
[2-(oxan-4-yl)pyrrolidin-1-yl]-(thiolan-3-yl)methanone
CID 127758967
[2-(chloromethyl)piperidin-1-yl]-(1-methylcyclohexyl)methanone
CID 106828939
[2-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119261191

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone (CID 116639039) is [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone is O=C(C1CCSC1)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone?
The InChIKey is NOTUGRNEQPGXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNOS/c13-8-11-4-2-1-3-6-14(11)12(15)10-5-7-16-9-10/h10-11H,1-9H2.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone?
[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone has a molecular weight of 261.82 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone is sourced from PubChem (CID 116639039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).