6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate

C14H25O2S- — CID 163527263

IUPAC6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate
SMILESCCCCC(C)CCC1CC=CCC1S(=O)[O-]
InChIInChI=1S/C14H26O2S/c1-3-4-7-12(2)10-11-13-8-5-6-9-14(13)17(15)16/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,15,16)/p-1
InChIKeyPSSTUKBHJLYDCZ-UHFFFAOYSA-M
MW257.42 g/mol
LogP3.81
Rot. Bonds7

About 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate

6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate (PubChem CID 163527263) has the molecular formula C14H25O2S- and a molecular weight of 257.42 g/mol. Its IUPAC name is 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate.

Molecular Properties

Compound Name6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate
PubChem CID163527263
Molecular FormulaC14H25O2S-
Molecular Weight257.42 g/mol
Exact Mass257.16
IUPAC Name6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate
SMILESCCCCC(C)CCC1CC=CCC1S(=O)[O-]
InChIInChI=1S/C14H26O2S/c1-3-4-7-12(2)10-11-13-8-5-6-9-14(13)17(15)16/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,15,16)/p-1
InChIKeyPSSTUKBHJLYDCZ-UHFFFAOYSA-M
XLogP3.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylheptyl)cyclohexa-1,3-diene
CID 23281661
2-methylhexane-1-sulfinate
CID 57056486
4-methyloctane-1-sulfinic acid
CID 174406360
2-methylicosane-1-sulfinate
CID 130296320
5,23-dimethyltritriacontane
CID 71339926
5,15-dimethylpentatriacontane
CID 6430641
5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,13,19-trimethylheptatriacontane
CID 172565409
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,17-dimethylnonacosane
CID 56936184

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate?
The IUPAC name of 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate (CID 163527263) is 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate.
What is the SMILES notation for 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate?
The canonical SMILES for 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate is CCCCC(C)CCC1CC=CCC1S(=O)[O-].
What is the InChIKey of 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate?
The InChIKey is PSSTUKBHJLYDCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O2S/c1-3-4-7-12(2)10-11-13-8-5-6-9-14(13)17(15)16/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate?
6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate has a molecular weight of 257.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylheptyl)cyclohex-3-ene-1-sulfinate is sourced from PubChem (CID 163527263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).