6-methyl-4-prop-2-enylsulfanylheptanoic acid

C11H20O2S — CID 57026625

IUPAC6-methyl-4-prop-2-enylsulfanylheptanoic acid
SMILESC=CCSC(CCC(=O)O)CC(C)C
InChIInChI=1S/C11H20O2S/c1-4-7-14-10(8-9(2)3)5-6-11(12)13/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyODHQALHDJORYTM-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.19
Rot. Bonds8

About 6-methyl-4-prop-2-enylsulfanylheptanoic acid

6-methyl-4-prop-2-enylsulfanylheptanoic acid (PubChem CID 57026625) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 6-methyl-4-prop-2-enylsulfanylheptanoic acid.

Molecular Properties

Compound Name6-methyl-4-prop-2-enylsulfanylheptanoic acid
PubChem CID57026625
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name6-methyl-4-prop-2-enylsulfanylheptanoic acid
SMILESC=CCSC(CCC(=O)O)CC(C)C
InChIInChI=1S/C11H20O2S/c1-4-7-14-10(8-9(2)3)5-6-11(12)13/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyODHQALHDJORYTM-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Hexa-2,4-dienylsulfanylheptanoic acid
CID 90754106
5-Acetylsulfanyl-2-ethyloctanoic acid
CID 17774864
5-Butanoylsulfanyl-2-ethyloctanoic acid
CID 17774872
2-Methyl-5-propanoylsulfanyloctanoic acid
CID 17774878
5-Acetylsulfanyl-2-butyloctanoic acid
CID 17774886
5-Acetylsulfanyl-2-methyloctanoic acid
CID 17774888
7-Acetylthio-2-propylheptanoic acid
CID 20462870
2-(2-Carboxyethylsulfanylmethyl)nonanoic acid
CID 53977253
8-Allylsulfanyl-octanoic acid
CID 54018874
2-(Acetylsulfanylmethyl)nonanoic acid
CID 54572714
2-Prop-2-enylsulfanylhexanoic acid
CID 56844160
2-(1-Acetylsulfanylethyl)octanoic acid
CID 57029490

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-prop-2-enylsulfanylheptanoic acid?
The IUPAC name of 6-methyl-4-prop-2-enylsulfanylheptanoic acid (CID 57026625) is 6-methyl-4-prop-2-enylsulfanylheptanoic acid.
What is the SMILES notation for 6-methyl-4-prop-2-enylsulfanylheptanoic acid?
The canonical SMILES for 6-methyl-4-prop-2-enylsulfanylheptanoic acid is C=CCSC(CCC(=O)O)CC(C)C.
What is the InChIKey of 6-methyl-4-prop-2-enylsulfanylheptanoic acid?
The InChIKey is ODHQALHDJORYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-7-14-10(8-9(2)3)5-6-11(12)13/h4,9-10H,1,5-8H2,2-3H3,(H,12,13).
What are the key properties of 6-methyl-4-prop-2-enylsulfanylheptanoic acid?
6-methyl-4-prop-2-enylsulfanylheptanoic acid has a molecular weight of 216.35 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-prop-2-enylsulfanylheptanoic acid is sourced from PubChem (CID 57026625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).