3,4,4,5-tetramethylhex-5-ene-2-thiol

C10H20S — CID 138720496

IUPAC3,4,4,5-tetramethylhex-5-ene-2-thiol
SMILESC=C(C)C(C)(C)C(C)C(C)S
InChIInChI=1S/C10H20S/c1-7(2)10(5,6)8(3)9(4)11/h8-9,11H,1H2,2-6H3
InChIKeyQJYIFKIVFOKZDT-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.54
Rot. Bonds3

About 3,4,4,5-tetramethylhex-5-ene-2-thiol

3,4,4,5-tetramethylhex-5-ene-2-thiol (PubChem CID 138720496) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 3,4,4,5-tetramethylhex-5-ene-2-thiol.

Molecular Properties

Compound Name3,4,4,5-tetramethylhex-5-ene-2-thiol
PubChem CID138720496
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name3,4,4,5-tetramethylhex-5-ene-2-thiol
SMILESC=C(C)C(C)(C)C(C)C(C)S
InChIInChI=1S/C10H20S/c1-7(2)10(5,6)8(3)9(4)11/h8-9,11H,1H2,2-6H3
InChIKeyQJYIFKIVFOKZDT-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.54
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

2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl-
CID 21156049
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
4-(1-Fluoroethyl)-4,5-dimethylhex-5-ene-1-thiol
CID 166941864
3,4-Ditert-butyl-2,3-dihydrothiophene
CID 58778257
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
2-Tert-butyl-3,7-dimethyloct-6-ene-1-thiol
CID 88286612
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
(Z)-2-propan-2-ylpent-1-ene-1-thiol
CID 89246786
3,3,4,4-Tetramethylhept-6-ene-2-thiol
CID 90771726
4-Propan-2-ylhex-5-ene-2-thiol
CID 91489035
[1-Methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol
CID 123264532
1-Methylidene-2-(2-methyl-1-methylsulfanylbutan-2-yl)cyclopropane
CID 123416737

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5-tetramethylhex-5-ene-2-thiol?
The IUPAC name of 3,4,4,5-tetramethylhex-5-ene-2-thiol (CID 138720496) is 3,4,4,5-tetramethylhex-5-ene-2-thiol.
What is the SMILES notation for 3,4,4,5-tetramethylhex-5-ene-2-thiol?
The canonical SMILES for 3,4,4,5-tetramethylhex-5-ene-2-thiol is C=C(C)C(C)(C)C(C)C(C)S.
What is the InChIKey of 3,4,4,5-tetramethylhex-5-ene-2-thiol?
The InChIKey is QJYIFKIVFOKZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-7(2)10(5,6)8(3)9(4)11/h8-9,11H,1H2,2-6H3.
What are the key properties of 3,4,4,5-tetramethylhex-5-ene-2-thiol?
3,4,4,5-tetramethylhex-5-ene-2-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetramethylhex-5-ene-2-thiol is sourced from PubChem (CID 138720496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).