(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene

C11H20S — CID 58597093

IUPAC(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
SMILESC=C/C=C(\C)[C@H](CC)SC(C)C
InChIInChI=1S/C11H20S/c1-6-8-10(5)11(7-2)12-9(3)4/h6,8-9,11H,1,7H2,2-5H3/b10-8+/t11-/m0/s1
InChIKeyUQKVTVCSLBMSRW-UQSGXBNBSA-N
MW184.35 g/mol
LogP4.04
Rot. Bonds5

About (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene

(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene (PubChem CID 58597093) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene.

Molecular Properties

Compound Name(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
PubChem CID58597093
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
SMILESC=C/C=C(\C)[C@H](CC)SC(C)C
InChIInChI=1S/C11H20S/c1-6-8-10(5)11(7-2)12-9(3)4/h6,8-9,11H,1,7H2,2-5H3/b10-8+/t11-/m0/s1
InChIKeyUQKVTVCSLBMSRW-UQSGXBNBSA-N
XLogP4.04
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 ≤ 54.04
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 (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene?
The IUPAC name of (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene (CID 58597093) is (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene.
What is the SMILES notation for (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene?
The canonical SMILES for (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene is C=C/C=C(\C)[C@H](CC)SC(C)C.
What is the InChIKey of (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene?
The InChIKey is UQKVTVCSLBMSRW-UQSGXBNBSA-N. The full InChI is InChI=1S/C11H20S/c1-6-8-10(5)11(7-2)12-9(3)4/h6,8-9,11H,1,7H2,2-5H3/b10-8+/t11-/m0/s1.
What are the key properties of (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene?
(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene has a molecular weight of 184.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene is sourced from PubChem (CID 58597093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).