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

C9H17OS+ — CID 86134013

IUPAC(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium
SMILESC[S+](C)CC1(O)C=CCCC1
InChIInChI=1S/C9H17OS/c1-11(2)8-9(10)6-4-3-5-7-9/h4,6,10H,3,5,7-8H2,1-2H3/q+1
InChIKeyAFVNHSYDKYXRSJ-UHFFFAOYSA-N
MW173.30 g/mol
LogP1.34
Rot. Bonds2

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

(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium (PubChem CID 86134013) has the molecular formula C9H17OS+ and a molecular weight of 173.30 g/mol. Its IUPAC name is (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium.

Molecular Properties

Compound Name(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium
PubChem CID86134013
Molecular FormulaC9H17OS+
Molecular Weight173.30 g/mol
Exact Mass173.10
IUPAC Name(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium
SMILESC[S+](C)CC1(O)C=CCCC1
InChIInChI=1S/C9H17OS/c1-11(2)8-9(10)6-4-3-5-7-9/h4,6,10H,3,5,7-8H2,1-2H3/q+1
InChIKeyAFVNHSYDKYXRSJ-UHFFFAOYSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.30
LogP ≤ 51.34
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium?
The IUPAC name of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium (CID 86134013) is (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium.
What is the SMILES notation for (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium?
The canonical SMILES for (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium is C[S+](C)CC1(O)C=CCCC1.
What is the InChIKey of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium?
The InChIKey is AFVNHSYDKYXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17OS/c1-11(2)8-9(10)6-4-3-5-7-9/h4,6,10H,3,5,7-8H2,1-2H3/q+1.
What are the key properties of (1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium?
(1-hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium has a molecular weight of 173.30 g/mol, XLogP of 1.34, 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 is sourced from PubChem (CID 86134013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).