3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride

C16H31ClO3S — CID 65013132

IUPAC3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride
SMILESCC1CCC(C(C)C)C(OCC(CS(=O)(=O)Cl)C(C)C)C1
InChIInChI=1S/C16H31ClO3S/c1-11(2)14(10-21(17,18)19)9-20-16-8-13(5)6-7-15(16)12(3)4/h11-16H,6-10H2,1-5H3
InChIKeyGBZQTBWLLJAHCL-UHFFFAOYSA-N
MW338.94 g/mol
LogP4.30
Rot. Bonds7

About 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride

3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride (PubChem CID 65013132) has the molecular formula C16H31ClO3S and a molecular weight of 338.94 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride
PubChem CID65013132
Molecular FormulaC16H31ClO3S
Molecular Weight338.94 g/mol
Exact Mass338.17
IUPAC Name3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride
SMILESCC1CCC(C(C)C)C(OCC(CS(=O)(=O)Cl)C(C)C)C1
InChIInChI=1S/C16H31ClO3S/c1-11(2)14(10-21(17,18)19)9-20-16-8-13(5)6-7-15(16)12(3)4/h11-16H,6-10H2,1-5H3
InChIKeyGBZQTBWLLJAHCL-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.94
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanethiol
CID 131866620
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
CID 87267060
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
N-[1-cyclopropyl-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]propan-1-amine
CID 63907290
(1S,2R,4R)-2-(2-bromoethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 22883721
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride?
The IUPAC name of 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride (CID 65013132) is 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride?
The canonical SMILES for 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride is CC1CCC(C(C)C)C(OCC(CS(=O)(=O)Cl)C(C)C)C1.
What is the InChIKey of 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride?
The InChIKey is GBZQTBWLLJAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO3S/c1-11(2)14(10-21(17,18)19)9-20-16-8-13(5)6-7-15(16)12(3)4/h11-16H,6-10H2,1-5H3.
What are the key properties of 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride?
3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride has a molecular weight of 338.94 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 65013132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).