(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene

C12H20S — CID 166738781

IUPAC(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene
SMILESC=C(C)/C=C(\SC)C(=C)C(C)(C)C
InChIInChI=1S/C12H20S/c1-9(2)8-11(13-7)10(3)12(4,5)6/h8H,1,3H2,2,4-7H3/b11-8-
InChIKeyGGKOFDURPIPUTD-FLIBITNWSA-N
MW196.36 g/mol
LogP4.41
Rot. Bonds3

About (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene

(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene (PubChem CID 166738781) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene.

Molecular Properties

Compound Name(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene
PubChem CID166738781
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene
SMILESC=C(C)/C=C(\SC)C(=C)C(C)(C)C
InChIInChI=1S/C12H20S/c1-9(2)8-11(13-7)10(3)12(4,5)6/h8H,1,3H2,2,4-7H3/b11-8-
InChIKeyGGKOFDURPIPUTD-FLIBITNWSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene?
The IUPAC name of (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene (CID 166738781) is (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene.
What is the SMILES notation for (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene?
The canonical SMILES for (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene is C=C(C)/C=C(\SC)C(=C)C(C)(C)C.
What is the InChIKey of (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene?
The InChIKey is GGKOFDURPIPUTD-FLIBITNWSA-N. The full InChI is InChI=1S/C12H20S/c1-9(2)8-11(13-7)10(3)12(4,5)6/h8H,1,3H2,2,4-7H3/b11-8-.
What are the key properties of (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene?
(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene has a molecular weight of 196.36 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene is sourced from PubChem (CID 166738781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).