1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol

C11H17BrOS — CID 163642001

IUPAC1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol
SMILESC=C/C(=C\C=C(/C)Br)SCC(C)(C)O
InChIInChI=1S/C11H17BrOS/c1-5-10(7-6-9(2)12)14-8-11(3,4)13/h5-7,13H,1,8H2,2-4H3/b9-6+,10-7+
InChIKeyIFANTVOBYQMKIF-KZZDLZNXSA-N
MW277.23 g/mol
LogP3.86
Rot. Bonds5

About 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol

1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol (PubChem CID 163642001) has the molecular formula C11H17BrOS and a molecular weight of 277.23 g/mol. Its IUPAC name is 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol
PubChem CID163642001
Molecular FormulaC11H17BrOS
Molecular Weight277.23 g/mol
Exact Mass276.02
IUPAC Name1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol
SMILESC=C/C(=C\C=C(/C)Br)SCC(C)(C)O
InChIInChI=1S/C11H17BrOS/c1-5-10(7-6-9(2)12)14-8-11(3,4)13/h5-7,13H,1,8H2,2-4H3/b9-6+,10-7+
InChIKeyIFANTVOBYQMKIF-KZZDLZNXSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol?
The IUPAC name of 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol (CID 163642001) is 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol is C=C/C(=C\C=C(/C)Br)SCC(C)(C)O.
What is the InChIKey of 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol?
The InChIKey is IFANTVOBYQMKIF-KZZDLZNXSA-N. The full InChI is InChI=1S/C11H17BrOS/c1-5-10(7-6-9(2)12)14-8-11(3,4)13/h5-7,13H,1,8H2,2-4H3/b9-6+,10-7+.
What are the key properties of 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol?
1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol has a molecular weight of 277.23 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-bromohepta-1,3,5-trien-3-yl]sulfanyl-2-methylpropan-2-ol is sourced from PubChem (CID 163642001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).