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

C10H18S — CID 6435868

IUPAC(2Z)-3,7-dimethylocta-2,6-diene-1-thiol
SMILESCC(C)=CCC/C(C)=C\CS
InChIInChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
InChIKeyFACAUSJJVBMWLV-YFHOEESVSA-N
MW170.32 g/mol
LogP3.61
Rot. Bonds4

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

(2Z)-3,7-dimethylocta-2,6-diene-1-thiol (PubChem CID 6435868) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (2Z)-3,7-dimethylocta-2,6-diene-1-thiol.

Molecular Properties

Compound Name(2Z)-3,7-dimethylocta-2,6-diene-1-thiol
PubChem CID6435868
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(2Z)-3,7-dimethylocta-2,6-diene-1-thiol
SMILESCC(C)=CCC/C(C)=C\CS
InChIInChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
InChIKeyFACAUSJJVBMWLV-YFHOEESVSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.61
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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Related Compounds

Thiogeraniol
CID 6365572
3,7-Dimethylocta-2,6-diene-1-thiol
CID 61983
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2E)-
CID 6442043
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
CID 534986
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2Z)-
CID 6442039
5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin
CID 10912402
4,7-Dihydro-5-(4-methyl-3-penten-1-yl)-1,2,3-trithiepin
CID 131752315
1,6-Octadiene-3-thiol, 3,7-dimethyl-
CID 170239
5-Methylhex-4-ene-1-thiol
CID 123779789
6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 446838
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1-thiol
CID 445118

Frequently Asked Questions

What is the IUPAC name of (2Z)-3,7-dimethylocta-2,6-diene-1-thiol?
The IUPAC name of (2Z)-3,7-dimethylocta-2,6-diene-1-thiol (CID 6435868) is (2Z)-3,7-dimethylocta-2,6-diene-1-thiol.
What is the SMILES notation for (2Z)-3,7-dimethylocta-2,6-diene-1-thiol?
The canonical SMILES for (2Z)-3,7-dimethylocta-2,6-diene-1-thiol is CC(C)=CCC/C(C)=C\CS.
What is the InChIKey of (2Z)-3,7-dimethylocta-2,6-diene-1-thiol?
The InChIKey is FACAUSJJVBMWLV-YFHOEESVSA-N. The full InChI is InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-.
What are the key properties of (2Z)-3,7-dimethylocta-2,6-diene-1-thiol?
(2Z)-3,7-dimethylocta-2,6-diene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,7-dimethylocta-2,6-diene-1-thiol is sourced from PubChem (CID 6435868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).