(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide

C9H17IOS — CID 86134012

IUPAC(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide
SMILESC[S+](C)CC1(O)C=CCCC1.[I-]
InChIInChI=1S/C9H17OS.HI/c1-11(2)8-9(10)6-4-3-5-7-9;/h4,6,10H,3,5,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyISJHIYGRGIVVFU-UHFFFAOYSA-M
MW300.20 g/mol
LogP-1.66
Rot. Bonds2

About (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide

(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide (PubChem CID 86134012) has the molecular formula C9H17IOS and a molecular weight of 300.20 g/mol. Its IUPAC name is (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide.

Molecular Properties

Compound Name(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide
PubChem CID86134012
Molecular FormulaC9H17IOS
Molecular Weight300.20 g/mol
Exact Mass300.00
IUPAC Name(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide
SMILESC[S+](C)CC1(O)C=CCCC1.[I-]
InChIInChI=1S/C9H17OS.HI/c1-11(2)8-9(10)6-4-3-5-7-9;/h4,6,10H,3,5,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyISJHIYGRGIVVFU-UHFFFAOYSA-M
XLogP-1.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol
CID 5369084
1-(1,3-Dithian-2-yl)cyclohex-2-en-1-ol
CID 10998449
1-(2-Methyl-1,3-dithian-2-yl)-2-cyclohexen-1-ol
CID 583768
1-(Methylsulfanylmethyl)cyclohex-2-en-1-ol
CID 13530217
1-[[Iodo(dimethyl)-lambda4-sulfanyl]methyl]cyclohex-2-en-1-ol
CID 13530218
3-(2,3-Dihydrothiophen-5-yl)hexan-3-ol
CID 134996483
2-Cyclohexen-1-ol, 1-[3-(methylthio)-2-propenyl]-, (Z)-
CID 5369083
1-[(Z)-3-methylsulfanylprop-2-enyl]cyclohex-2-en-1-ol
CID 21160298
1-Methylsulfanyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 156159844
1-Methylcyclohex-2-en-1-ol;methylsulfanylmethane
CID 159864702
1-[Tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol
CID 10634196
(2Z)-3-methyl-2-(2-methylpropylidene)thian-3-ol
CID 10702724

Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide?
The IUPAC name of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide (CID 86134012) is (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide.
What is the SMILES notation for (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide?
The canonical SMILES for (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide is C[S+](C)CC1(O)C=CCCC1.[I-].
What is the InChIKey of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide?
The InChIKey is ISJHIYGRGIVVFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17OS.HI/c1-11(2)8-9(10)6-4-3-5-7-9;/h4,6,10H,3,5,7-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide?
(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide has a molecular weight of 300.20 g/mol, XLogP of -1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide is sourced from PubChem (CID 86134012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).