4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane

C16H31ClO2S — CID 66035598

IUPAC4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane
SMILESCCS(=O)(=O)CCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31ClO2S/c1-5-20(18,19)12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14H,5-13H2,1-4H3
InChIKeyABEAYQGTHABPSW-UHFFFAOYSA-N
MW322.94 g/mol
LogP4.66
Rot. Bonds6

About 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane

4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane (PubChem CID 66035598) has the molecular formula C16H31ClO2S and a molecular weight of 322.94 g/mol. Its IUPAC name is 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane
PubChem CID66035598
Molecular FormulaC16H31ClO2S
Molecular Weight322.94 g/mol
Exact Mass322.17
IUPAC Name4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane
SMILESCCS(=O)(=O)CCCC1(CCl)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31ClO2S/c1-5-20(18,19)12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14H,5-13H2,1-4H3
InChIKeyABEAYQGTHABPSW-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.94
LogP ≤ 54.66
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

4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane
CID 66035549
N-[[4-tert-butyl-1-(3-methoxypropyl)cyclohexyl]methyl]cyclopropanamine
CID 62725035
N-[[4-tert-butyl-1-(3-methoxypropyl)cyclohexyl]methyl]propan-1-amine
CID 63507372
1-(3-ethylsulfonylpropyl)-4-propylcyclohexane-1-carbonitrile
CID 65422906
1-(4-tert-butyl-1-pentylcyclohexyl)-N-methylmethanamine
CID 63509791
1-(bromomethyl)-4-tert-butyl-1-hexylcyclohexane
CID 66048481
(4-tert-butyl-1-octylcyclohexyl)methanol
CID 66026572
N-[(1-butyl-4-tert-butylcyclohexyl)methyl]-2-methoxyethanamine
CID 63509628
N-[(4-tert-butyl-1-hexylcyclohexyl)methyl]cyclopropanamine
CID 63507892
2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane
CID 66033798
1-[1-(3-ethylsulfonylpropyl)cyclobutyl]-N-methylmethanamine
CID 65194813
[4-tert-butyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexyl]methanol
CID 103184925

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane (CID 66035598) is 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane is CCS(=O)(=O)CCCC1(CCl)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane?
The InChIKey is ABEAYQGTHABPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO2S/c1-5-20(18,19)12-6-9-16(13-17)10-7-14(8-11-16)15(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane?
4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane has a molecular weight of 322.94 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(chloromethyl)-1-(3-ethylsulfonylpropyl)cyclohexane is sourced from PubChem (CID 66035598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).