(3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol

C12H20S — CID 138486158

IUPAC(3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol
SMILESC=CC[C@H](/C=C/CCS)CC(=C)C
InChIInChI=1S/C12H20S/c1-4-7-12(10-11(2)3)8-5-6-9-13/h4-5,8,12-13H,1-2,6-7,9-10H2,3H3/b8-5+/t12-/m1/s1
InChIKeyAFBYYQPNQPEDOX-FZKGZDJFSA-N
MW196.36 g/mol
LogP4.02
Rot. Bonds7

About (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol

(3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol (PubChem CID 138486158) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol.

Molecular Properties

Compound Name(3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol
PubChem CID138486158
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol
SMILESC=CC[C@H](/C=C/CCS)CC(=C)C
InChIInChI=1S/C12H20S/c1-4-7-12(10-11(2)3)8-5-6-9-13/h4-5,8,12-13H,1-2,6-7,9-10H2,3H3/b8-5+/t12-/m1/s1
InChIKeyAFBYYQPNQPEDOX-FZKGZDJFSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol?
The IUPAC name of (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol (CID 138486158) is (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol.
What is the SMILES notation for (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol?
The canonical SMILES for (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol is C=CC[C@H](/C=C/CCS)CC(=C)C.
What is the InChIKey of (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol?
The InChIKey is AFBYYQPNQPEDOX-FZKGZDJFSA-N. The full InChI is InChI=1S/C12H20S/c1-4-7-12(10-11(2)3)8-5-6-9-13/h4-5,8,12-13H,1-2,6-7,9-10H2,3H3/b8-5+/t12-/m1/s1.
What are the key properties of (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol?
(3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol has a molecular weight of 196.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-7-methyl-5-prop-2-enylocta-3,7-diene-1-thiol is sourced from PubChem (CID 138486158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).