2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite

C10H17IO2S — CID 142209565

IUPAC2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite
SMILESCC1=CCC(O)(C(C)COSI)CC1
InChIInChI=1S/C10H17IO2S/c1-8-3-5-10(12,6-4-8)9(2)7-13-14-11/h3,9,12H,4-7H2,1-2H3
InChIKeyCVMKEHRRPAFMOB-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.50
Rot. Bonds4

About 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite

2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite (PubChem CID 142209565) has the molecular formula C10H17IO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite.

Molecular Properties

Compound Name2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite
PubChem CID142209565
Molecular FormulaC10H17IO2S
Molecular Weight328.22 g/mol
Exact Mass328.00
IUPAC Name2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite
SMILESCC1=CCC(O)(C(C)COSI)CC1
InChIInChI=1S/C10H17IO2S/c1-8-3-5-10(12,6-4-8)9(2)7-13-14-11/h3,9,12H,4-7H2,1-2H3
InChIKeyCVMKEHRRPAFMOB-UHFFFAOYSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(2R)-6-methylhept-6-en-2-yl]cyclohex-3-en-1-ol
CID 142209566
(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555
(1S)-1-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohex-3-en-1-ol
CID 170990830
3-methyl-1-pentan-2-ylcyclopent-3-en-1-ol
CID 139771581
[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite
CID 91541767
1-(1-ethoxyethenyl)-4-methylcyclohex-3-en-1-ol
CID 10511644
4,4-bis(ethoxymethyl)-1-methylcyclohexene
CID 118685707
(1R)-4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol
CID 124636135
4-bromo-2-methylbut-1-ene;2,6-dimethyl-2-(4-methylpent-4-enyl)-1-oxaspiro[2.5]oct-5-ene;[(2Z)-2-(4-methylcyclohex-3-en-1-ylidene)propyl] acetate;4-methyl-1-(6-methylhept-6-en-2-yl)cyclohex-3-en-1-ol;(4Z)-1-methyl-4-(6-methylhept-6-en-2-ylidene)cyclohexene
CID 161323806
ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
CID 101350692
(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
CID 146180999
4-(fluoromethyl)-1,4-dimethylcyclohexene
CID 123219541

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite?
The IUPAC name of 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite (CID 142209565) is 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite.
What is the SMILES notation for 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite?
The canonical SMILES for 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite is CC1=CCC(O)(C(C)COSI)CC1.
What is the InChIKey of 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite?
The InChIKey is CVMKEHRRPAFMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO2S/c1-8-3-5-10(12,6-4-8)9(2)7-13-14-11/h3,9,12H,4-7H2,1-2H3.
What are the key properties of 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite?
2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite has a molecular weight of 328.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)propoxy thiohypoiodite is sourced from PubChem (CID 142209565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).