(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane

C17H36O3S — CID 158851347

IUPAC(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
SMILESCC(C)[C@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m0/s1
InChIKeyKOLMTRFDOWAPSH-HNNXBMFYSA-N
MW320.54 g/mol
LogP4.17
Rot. Bonds8

About (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane

(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane (PubChem CID 158851347) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane.

Molecular Properties

Compound Name(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
PubChem CID158851347
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Name(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
SMILESCC(C)[C@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m0/s1
InChIKeyKOLMTRFDOWAPSH-HNNXBMFYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
The IUPAC name of (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane (CID 158851347) is (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane.
What is the SMILES notation for (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
The canonical SMILES for (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane is CC(C)[C@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
The InChIKey is KOLMTRFDOWAPSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m0/s1.
What are the key properties of (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane has a molecular weight of 320.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane is sourced from PubChem (CID 158851347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).