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

C11H18S — CID 121222824

IUPAC(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene
SMILESC=CC(C)(C)/C(=C/C(=C)C)SC
InChIInChI=1S/C11H18S/c1-7-11(4,5)10(12-6)8-9(2)3/h7-8H,1-2H2,3-6H3/b10-8-
InChIKeyMSVXUMGPFHZABV-NTMALXAHSA-N
MW182.33 g/mol
LogP4.02
Rot. Bonds4

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

(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene (PubChem CID 121222824) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene.

Molecular Properties

Compound Name(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene
PubChem CID121222824
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene
SMILESC=CC(C)(C)/C(=C/C(=C)C)SC
InChIInChI=1S/C11H18S/c1-7-11(4,5)10(12-6)8-9(2)3/h7-8H,1-2H2,3-6H3/b10-8-
InChIKeyMSVXUMGPFHZABV-NTMALXAHSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-2,6,6-trimethyl-5-methylidene-4-methylsulfanylhepta-1,3-diene
CID 166738781
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-ol
CID 143577466
N,N,2,4,4-pentamethyl-3-methylidenehex-5-en-2-amine
CID 175184954
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
3-ethenyl-2,3-dimethylpenta-1,4-diene
CID 123897882
(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
CID 170050507
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane
CID 143577407
(3E)-2,5-dimethylhexa-3,5-dien-2-ol
CID 12625790
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
(3E)-4-fluoro-2,6,6-trimethyl-5-methylidenehepta-1,3-diene
CID 166121568

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene?
The IUPAC name of (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene (CID 121222824) is (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene.
What is the SMILES notation for (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene?
The canonical SMILES for (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene is C=CC(C)(C)/C(=C/C(=C)C)SC.
What is the InChIKey of (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene?
The InChIKey is MSVXUMGPFHZABV-NTMALXAHSA-N. The full InChI is InChI=1S/C11H18S/c1-7-11(4,5)10(12-6)8-9(2)3/h7-8H,1-2H2,3-6H3/b10-8-.
What are the key properties of (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene?
(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene has a molecular weight of 182.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene is sourced from PubChem (CID 121222824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).