1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane

C16H32O3S — CID 158552808

IUPAC1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane
SMILESCC(C)(C)COCCCC1(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H32O3S/c1-14(2,3)12-19-11-7-8-16(9-10-16)13-20(17,18)15(4,5)6/h7-13H2,1-6H3
InChIKeyUYDWNIOLEUWOSW-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.82
Rot. Bonds7

About 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane

1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane (PubChem CID 158552808) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane.

Molecular Properties

Compound Name1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane
PubChem CID158552808
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane
SMILESCC(C)(C)COCCCC1(CS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H32O3S/c1-14(2,3)12-19-11-7-8-16(9-10-16)13-20(17,18)15(4,5)6/h7-13H2,1-6H3
InChIKeyUYDWNIOLEUWOSW-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.82
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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Related Compounds

3-Butyl-3-ethyl-1,5-oxathiocane 5,5-dioxide
CID 57604407
4-(Methoxymethyl)-2,2,4-trimethyl-1-methylsulfonylhexane
CID 156141120
1-Tert-butylsulfonyl-5-(2,2-dimethylpropoxy)-2,2-dimethylpentane
CID 157472516
1-Propan-2-yloxy-2,2-bis(propan-2-yloxymethyl)-6-propan-2-ylsulfonylhexane
CID 157651407
[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158534059
1-(3-Tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane
CID 158552809
5-(2,2-Dimethylpropoxy)-2,2-dimethyl-1-propan-2-ylsulfonylpentane
CID 158808119
[1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158851344
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane
CID 158872263

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane?
The IUPAC name of 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane (CID 158552808) is 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane.
What is the SMILES notation for 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane?
The canonical SMILES for 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane is CC(C)(C)COCCCC1(CS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane?
The InChIKey is UYDWNIOLEUWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-14(2,3)12-19-11-7-8-16(9-10-16)13-20(17,18)15(4,5)6/h7-13H2,1-6H3.
What are the key properties of 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane?
1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane has a molecular weight of 304.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane is sourced from PubChem (CID 158552808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).