2,6-dimethyloct-7-en-2-yloxymethanethiol

C11H22OS — CID 57007334

IUPAC2,6-dimethyloct-7-en-2-yloxymethanethiol
SMILESC=CC(C)CCCC(C)(C)OCS
InChIInChI=1S/C11H22OS/c1-5-10(2)7-6-8-11(3,4)12-9-13/h5,10,13H,1,6-9H2,2-4H3
InChIKeyWGRWJINIWDGCHM-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.66
Rot. Bonds7

About 2,6-dimethyloct-7-en-2-yloxymethanethiol

2,6-dimethyloct-7-en-2-yloxymethanethiol (PubChem CID 57007334) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 2,6-dimethyloct-7-en-2-yloxymethanethiol.

Molecular Properties

Compound Name2,6-dimethyloct-7-en-2-yloxymethanethiol
PubChem CID57007334
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name2,6-dimethyloct-7-en-2-yloxymethanethiol
SMILESC=CC(C)CCCC(C)(C)OCS
InChIInChI=1S/C11H22OS/c1-5-10(2)7-6-8-11(3,4)12-9-13/h5,10,13H,1,6-9H2,2-4H3
InChIKeyWGRWJINIWDGCHM-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethyloct-7-en-2-yloxymethyl)-4-methoxybenzene
CID 123339155
1-(2,6-dimethyloct-7-en-2-yloxy)-2-methylundec-1-ene
CID 156702649
[4-(2,6-dimethyloct-7-en-2-yloxy)-2-hydroxy-4-oxobutan-2-yl]phosphonic acid
CID 58871406
3,8-dimethylnon-1-ene
CID 54356105
2,6-dimethyloct-7-en-2-ol;3,7-dimethyloct-1-en-3-ol
CID 174922668
N-(5-methylhept-6-enyl)formamide
CID 87378048
4,8-dimethyl-8-pentoxynon-1-en-3-ol
CID 134207773
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
2,6-dimethyloct-7-en-2-yl 3-naphthalen-2-yl-3-oxopropanoate;methane
CID 158877211
3,8,9-trimethylundeca-1,9-diene
CID 123230555
2,6-dimethyloct-7-enoic acid
CID 59229292
acetylene;3-methylhept-1-ene;propane
CID 144520771

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloct-7-en-2-yloxymethanethiol?
The IUPAC name of 2,6-dimethyloct-7-en-2-yloxymethanethiol (CID 57007334) is 2,6-dimethyloct-7-en-2-yloxymethanethiol.
What is the SMILES notation for 2,6-dimethyloct-7-en-2-yloxymethanethiol?
The canonical SMILES for 2,6-dimethyloct-7-en-2-yloxymethanethiol is C=CC(C)CCCC(C)(C)OCS.
What is the InChIKey of 2,6-dimethyloct-7-en-2-yloxymethanethiol?
The InChIKey is WGRWJINIWDGCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-10(2)7-6-8-11(3,4)12-9-13/h5,10,13H,1,6-9H2,2-4H3.
What are the key properties of 2,6-dimethyloct-7-en-2-yloxymethanethiol?
2,6-dimethyloct-7-en-2-yloxymethanethiol has a molecular weight of 202.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloct-7-en-2-yloxymethanethiol is sourced from PubChem (CID 57007334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).