(3E)-2,7-dimethylocta-1,3,6-triene-4-thiol

C10H16S — CID 142129414

IUPAC(3E)-2,7-dimethylocta-1,3,6-triene-4-thiol
SMILESC=C(C)/C=C(/S)CC=C(C)C
InChIInChI=1S/C10H16S/c1-8(2)5-6-10(11)7-9(3)4/h5,7,11H,3,6H2,1-2,4H3/b10-7+
InChIKeyIWEAURNNNVSMPL-JXMROGBWSA-N
MW168.30 g/mol
LogP3.73
Rot. Bonds3

About (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol

(3E)-2,7-dimethylocta-1,3,6-triene-4-thiol (PubChem CID 142129414) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol.

Molecular Properties

Compound Name(3E)-2,7-dimethylocta-1,3,6-triene-4-thiol
PubChem CID142129414
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name(3E)-2,7-dimethylocta-1,3,6-triene-4-thiol
SMILESC=C(C)/C=C(/S)CC=C(C)C
InChIInChI=1S/C10H16S/c1-8(2)5-6-10(11)7-9(3)4/h5,7,11H,3,6H2,1-2,4H3/b10-7+
InChIKeyIWEAURNNNVSMPL-JXMROGBWSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-ene;prop-1-ene-2-thiol
CID 156752035
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
2,6-dimethyl-5-methylidenehept-2-ene
CID 86124374
5-methyl-N,N-dipropylhexa-1,4-dien-2-amine
CID 155053642
carbanide;bis(2,4-dimethylpenta-1,3-diene);ruthenium(2+)
CID 162297697
(5E)-2,5-dimethylhepta-2,5-diene
CID 12688397
3-methylbut-2-en-1-ol;2-methylprop-1-ene
CID 87257087
(3Z)-2,7-dimethylocta-1,3,6-triene;ethene
CID 143233879
[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]thallium
CID 142529132
bis(but-1-ene);tetrakis(2-methylpent-2-ene)
CID 158752842
ethane;(5Z,7Z)-2,5,7-trimethyl-4-methylidenedeca-2,5,7-triene
CID 172595101

Frequently Asked Questions

What is the IUPAC name of (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol?
The IUPAC name of (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol (CID 142129414) is (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol.
What is the SMILES notation for (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol?
The canonical SMILES for (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol is C=C(C)/C=C(/S)CC=C(C)C.
What is the InChIKey of (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol?
The InChIKey is IWEAURNNNVSMPL-JXMROGBWSA-N. The full InChI is InChI=1S/C10H16S/c1-8(2)5-6-10(11)7-9(3)4/h5,7,11H,3,6H2,1-2,4H3/b10-7+.
What are the key properties of (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol?
(3E)-2,7-dimethylocta-1,3,6-triene-4-thiol has a molecular weight of 168.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,7-dimethylocta-1,3,6-triene-4-thiol is sourced from PubChem (CID 142129414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).