1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C12H22ClNO2S — CID 82749613

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC(CCl)CS(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H22ClNO2S/c1-10(8-13)9-17(15,16)14-7-6-11-4-2-3-5-12(11)14/h10-12H,2-9H2,1H3
InChIKeyVPCNXYXXGGECMT-UHFFFAOYSA-N
MW279.83 g/mol
LogP2.46
Rot. Bonds4

About 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82749613) has the molecular formula C12H22ClNO2S and a molecular weight of 279.83 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82749613
Molecular FormulaC12H22ClNO2S
Molecular Weight279.83 g/mol
Exact Mass279.11
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC(CCl)CS(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H22ClNO2S/c1-10(8-13)9-17(15,16)14-7-6-11-4-2-3-5-12(11)14/h10-12H,2-9H2,1H3
InChIKeyVPCNXYXXGGECMT-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82749613) is 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is CC(CCl)CS(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is VPCNXYXXGGECMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2S/c1-10(8-13)9-17(15,16)14-7-6-11-4-2-3-5-12(11)14/h10-12H,2-9H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 279.83 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82749613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).