2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane

C8H17ClN2OS — CID 167620909

IUPAC2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
SMILESC[C@H]1CNCCCN1C(=O)CCl.S
InChIInChI=1S/C8H15ClN2O.H2S/c1-7-6-10-3-2-4-11(7)8(12)5-9;/h7,10H,2-6H2,1H3;1H2/t7-;/m0./s1
InChIKeyMKQPAGHHESODHS-FJXQXJEOSA-N
MW224.76 g/mol
LogP0.55
Rot. Bonds1

About 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane

2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane (PubChem CID 167620909) has the molecular formula C8H17ClN2OS and a molecular weight of 224.76 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane.

Molecular Properties

Compound Name2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
PubChem CID167620909
Molecular FormulaC8H17ClN2OS
Molecular Weight224.76 g/mol
Exact Mass224.08
IUPAC Name2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
SMILESC[C@H]1CNCCCN1C(=O)CCl.S
InChIInChI=1S/C8H15ClN2O.H2S/c1-7-6-10-3-2-4-11(7)8(12)5-9;/h7,10H,2-6H2,1H3;1H2/t7-;/m0./s1
InChIKeyMKQPAGHHESODHS-FJXQXJEOSA-N
XLogP0.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82245084
2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82244872
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82246398
2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate
CID 82241778
prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
CID 82241160
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
2-methoxy-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
CID 130815989
2-chloro-1-(2-methylaziridin-1-yl)ethanone
CID 21490095
2-chloro-1-(4-ethyl-2-methyl-1,4-diazepan-1-yl)ethanone
CID 130698596
3-cyclohexyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672939

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane?
The IUPAC name of 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane (CID 167620909) is 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane.
What is the SMILES notation for 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane?
The canonical SMILES for 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane is C[C@H]1CNCCCN1C(=O)CCl.S.
What is the InChIKey of 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane?
The InChIKey is MKQPAGHHESODHS-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H15ClN2O.H2S/c1-7-6-10-3-2-4-11(7)8(12)5-9;/h7,10H,2-6H2,1H3;1H2/t7-;/m0./s1.
What are the key properties of 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane?
2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane has a molecular weight of 224.76 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane is sourced from PubChem (CID 167620909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).