3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate

C16H31O2S- — CID 155032158

IUPAC3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate
SMILESCCCCC(C)(CC)C1C(C)CCCCC1S(=O)[O-]
InChIInChI=1S/C16H32O2S/c1-5-7-12-16(4,6-2)15-13(3)10-8-9-11-14(15)19(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)/p-1
InChIKeyZWLDGXFOHKSCMJ-UHFFFAOYSA-M
MW287.49 g/mol
LogP4.67
Rot. Bonds6

About 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate

3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate (PubChem CID 155032158) has the molecular formula C16H31O2S- and a molecular weight of 287.49 g/mol. Its IUPAC name is 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate.

Molecular Properties

Compound Name3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate
PubChem CID155032158
Molecular FormulaC16H31O2S-
Molecular Weight287.49 g/mol
Exact Mass287.21
IUPAC Name3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate
SMILESCCCCC(C)(CC)C1C(C)CCCCC1S(=O)[O-]
InChIInChI=1S/C16H32O2S/c1-5-7-12-16(4,6-2)15-13(3)10-8-9-11-14(15)19(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)/p-1
InChIKeyZWLDGXFOHKSCMJ-UHFFFAOYSA-M
XLogP4.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(3-methylpentan-3-yl)cyclohexane
CID 123475804
1-methyl-2-propylsulfinylcyclohexane
CID 21427687
1-(butylsulfinylmethylsulfinyl)-2-methylcyclohexane
CID 164704562
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
(2-pentylsulfinylcycloheptyl)methanamine
CID 107766855
1,1,4,6-tetramethyl-5-(2-methylbutan-2-yl)cycloundecane
CID 90907630
2-methyl-3-(4-methyloctan-4-yl)oxirane
CID 123318420
hydrogen sulfite;octylcyclobutane
CID 146190362
3-methylpentan-3-ylcycloundecane
CID 123467319
2-cyclopropylcyclohexane-1-sulfinate
CID 146904202
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
sodium 2-fluorocyclooctane-1-sulfinate
CID 165449893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate?
The IUPAC name of 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate (CID 155032158) is 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate.
What is the SMILES notation for 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate?
The canonical SMILES for 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate is CCCCC(C)(CC)C1C(C)CCCCC1S(=O)[O-].
What is the InChIKey of 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate?
The InChIKey is ZWLDGXFOHKSCMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O2S/c1-5-7-12-16(4,6-2)15-13(3)10-8-9-11-14(15)19(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)/p-1.
What are the key properties of 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate?
3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate has a molecular weight of 287.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylheptan-3-yl)cycloheptane-1-sulfinate is sourced from PubChem (CID 155032158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).