4-methyl-6-sulfinosulfanylundeca-1,9-diene

C12H22O2S2 — CID 163171824

IUPAC4-methyl-6-sulfinosulfanylundeca-1,9-diene
SMILESC=CCC(C)CC(CCC=CC)SS(=O)O
InChIInChI=1S/C12H22O2S2/c1-4-6-7-9-12(15-16(13)14)10-11(3)8-5-2/h4-6,11-12H,2,7-10H2,1,3H3,(H,13,14)
InChIKeyXKNRDMVVWZSDAA-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.18
Rot. Bonds9

About 4-methyl-6-sulfinosulfanylundeca-1,9-diene

4-methyl-6-sulfinosulfanylundeca-1,9-diene (PubChem CID 163171824) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 4-methyl-6-sulfinosulfanylundeca-1,9-diene.

Molecular Properties

Compound Name4-methyl-6-sulfinosulfanylundeca-1,9-diene
PubChem CID163171824
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name4-methyl-6-sulfinosulfanylundeca-1,9-diene
SMILESC=CCC(C)CC(CCC=CC)SS(=O)O
InChIInChI=1S/C12H22O2S2/c1-4-6-7-9-12(15-16(13)14)10-11(3)8-5-2/h4-6,11-12H,2,7-10H2,1,3H3,(H,13,14)
InChIKeyXKNRDMVVWZSDAA-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7E)-4-methylnona-1,7-diene
CID 173060914
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid
CID 159531560
(6E)-3-methylocta-1,6-diene
CID 14140905
(E)-3-methyloct-6-en-1-ol
CID 14091580
2,4-dimethylhept-6-enal
CID 14532516
4,6,10-trimethyldodec-1-ene
CID 123808397
12-hydroxy-14-methylheptadec-16-enal
CID 88754247
ethane;4-methylocta-1,7-diene
CID 144616064
acetic acid;octa-1,6-dien-3-ol
CID 161210848
4,6-dimethyldodec-1-ene
CID 170848376
4-bromodeca-1,8-diene
CID 150882644

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-sulfinosulfanylundeca-1,9-diene?
The IUPAC name of 4-methyl-6-sulfinosulfanylundeca-1,9-diene (CID 163171824) is 4-methyl-6-sulfinosulfanylundeca-1,9-diene.
What is the SMILES notation for 4-methyl-6-sulfinosulfanylundeca-1,9-diene?
The canonical SMILES for 4-methyl-6-sulfinosulfanylundeca-1,9-diene is C=CCC(C)CC(CCC=CC)SS(=O)O.
What is the InChIKey of 4-methyl-6-sulfinosulfanylundeca-1,9-diene?
The InChIKey is XKNRDMVVWZSDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-4-6-7-9-12(15-16(13)14)10-11(3)8-5-2/h4-6,11-12H,2,7-10H2,1,3H3,(H,13,14).
What are the key properties of 4-methyl-6-sulfinosulfanylundeca-1,9-diene?
4-methyl-6-sulfinosulfanylundeca-1,9-diene has a molecular weight of 262.44 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-sulfinosulfanylundeca-1,9-diene is sourced from PubChem (CID 163171824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).