2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol

C12H22OS — CID 103073876

IUPAC2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COC1CCC(C)(C)CC1
InChIInChI=1S/C12H22OS/c1-10(9-14)8-13-11-4-6-12(2,3)7-5-11/h11,14H,1,4-9H2,2-3H3
InChIKeyVYNJMKLTEHABBW-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.46
Rot. Bonds4

About 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol

2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol (PubChem CID 103073876) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol
PubChem CID103073876
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol
SMILESC=C(CS)COC1CCC(C)(C)CC1
InChIInChI=1S/C12H22OS/c1-10(9-14)8-13-11-4-6-12(2,3)7-5-11/h11,14H,1,4-9H2,2-3H3
InChIKeyVYNJMKLTEHABBW-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[(1Z,3E)-3-[(4,4-dimethylcyclohexyl)oxymethyl]penta-1,3-dienyl]methanimine;ethane
CID 144881902
4-(4,4-dimethylcyclohexyl)oxy-3-methylbut-2-enoic acid
CID 104893922
2-[(2-ethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol
CID 103073679
1-cyclopropyl-2-(4,4-dimethylcyclohexyl)oxyethanol
CID 114341920
2-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methyloxirane
CID 114340893
3-[2-(chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane
CID 103066019
2-(4,4-dimethylcyclohexyl)oxy-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 114341690
4-(6-chlorohexoxy)-1,1-dimethylcyclohexane
CID 114340907
N-tert-butyl-2-(cyclobutyloxymethyl)prop-2-en-1-amine
CID 103074726
4-(4,4-dimethylcyclohexyl)oxy-2-methylbut-2-enoic acid
CID 104893919
4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 114340364
2-[(4,4-dimethylcyclohexyl)amino]oxyacetamide
CID 112672857

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol (CID 103073876) is 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol is C=C(CS)COC1CCC(C)(C)CC1.
What is the InChIKey of 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol?
The InChIKey is VYNJMKLTEHABBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(9-14)8-13-11-4-6-12(2,3)7-5-11/h11,14H,1,4-9H2,2-3H3.
What are the key properties of 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol?
2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol has a molecular weight of 214.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylcyclohexyl)oxymethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).