4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene

C11H20S — CID 71320615

IUPAC4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene
SMILESC=CC(C)(C)CC=CSC(C)C
InChIInChI=1S/C11H20S/c1-6-11(4,5)8-7-9-12-10(2)3/h6-7,9-10H,1,8H2,2-5H3
InChIKeyNOSLEPFITDLBKI-UHFFFAOYSA-N
MW184.35 g/mol
LogP4.24
Rot. Bonds5

About 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene

4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene (PubChem CID 71320615) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene.

Molecular Properties

Compound Name4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene
PubChem CID71320615
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene
SMILESC=CC(C)(C)CC=CSC(C)C
InChIInChI=1S/C11H20S/c1-6-11(4,5)8-7-9-12-10(2)3/h6-7,9-10H,1,8H2,2-5H3
InChIKeyNOSLEPFITDLBKI-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene?
The IUPAC name of 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene (CID 71320615) is 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene.
What is the SMILES notation for 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene?
The canonical SMILES for 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene is C=CC(C)(C)CC=CSC(C)C.
What is the InChIKey of 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene?
The InChIKey is NOSLEPFITDLBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-6-11(4,5)8-7-9-12-10(2)3/h6-7,9-10H,1,8H2,2-5H3.
What are the key properties of 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene?
4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene has a molecular weight of 184.35 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-propan-2-ylsulfanylhexa-1,5-diene is sourced from PubChem (CID 71320615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).