(2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol

C10H17BrS — CID 88907143

IUPAC(2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol
SMILESCC/C(C)=C\CC/C(S)=C/CBr
InChIInChI=1S/C10H17BrS/c1-3-9(2)5-4-6-10(12)7-8-11/h5,7,12H,3-4,6,8H2,1-2H3/b9-5-,10-7-
InChIKeyCXLULSWHIMIIOK-IQHOYWBLSA-N
MW249.22 g/mol
LogP4.33
Rot. Bonds5

About (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol

(2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol (PubChem CID 88907143) has the molecular formula C10H17BrS and a molecular weight of 249.22 g/mol. Its IUPAC name is (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol.

Molecular Properties

Compound Name(2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol
PubChem CID88907143
Molecular FormulaC10H17BrS
Molecular Weight249.22 g/mol
Exact Mass248.02
IUPAC Name(2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol
SMILESCC/C(C)=C\CC/C(S)=C/CBr
InChIInChI=1S/C10H17BrS/c1-3-9(2)5-4-6-10(12)7-8-11/h5,7,12H,3-4,6,8H2,1-2H3/b9-5-,10-7-
InChIKeyCXLULSWHIMIIOK-IQHOYWBLSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(3E,7E)-4,8-dimethyldeca-3,7-dien-1-ol
CID 22749874
3,7,11-trimethyltrideca-2,6,10-triene
CID 54049885
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137
2,6-dimethylocta-1,5-diene
CID 54025904
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(E)-7-methylnon-6-en-3-one
CID 22749805
(E)-5-methylhept-4-enoic acid
CID 83694352
1-bromo-3,7,10,11-tetramethyldodeca-2,6,10-triene
CID 54124836
(3E,7E,11E)-3,7,11-trimethyltetradeca-3,7,11-triene;(6E,10E)-2,6,10-trimethyltrideca-2,6,10-triene
CID 160792784
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol
CID 172567606

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol?
The IUPAC name of (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol (CID 88907143) is (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol.
What is the SMILES notation for (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol?
The canonical SMILES for (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol is CC/C(C)=C\CC/C(S)=C/CBr.
What is the InChIKey of (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol?
The InChIKey is CXLULSWHIMIIOK-IQHOYWBLSA-N. The full InChI is InChI=1S/C10H17BrS/c1-3-9(2)5-4-6-10(12)7-8-11/h5,7,12H,3-4,6,8H2,1-2H3/b9-5-,10-7-.
What are the key properties of (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol?
(2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol has a molecular weight of 249.22 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z)-1-bromo-7-methylnona-2,6-diene-3-thiol is sourced from PubChem (CID 88907143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).