1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol

C11H18O3S3 — CID 13129159

IUPAC1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol
SMILESCSC(=CS(=O)(=O)CC1(O)C=CCCC1)SC
InChIInChI=1S/C11H18O3S3/c1-15-10(16-2)8-17(13,14)9-11(12)6-4-3-5-7-11/h4,6,8,12H,3,5,7,9H2,1-2H3
InChIKeyFVYJASOBHIEAHA-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.40
Rot. Bonds5

About 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol

1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol (PubChem CID 13129159) has the molecular formula C11H18O3S3 and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol
PubChem CID13129159
Molecular FormulaC11H18O3S3
Molecular Weight294.46 g/mol
Exact Mass294.04
IUPAC Name1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol
SMILESCSC(=CS(=O)(=O)CC1(O)C=CCCC1)SC
InChIInChI=1S/C11H18O3S3/c1-15-10(16-2)8-17(13,14)9-11(12)6-4-3-5-7-11/h4,6,8,12H,3,5,7,9H2,1-2H3
InChIKeyFVYJASOBHIEAHA-UHFFFAOYSA-N
XLogP2.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol?
The IUPAC name of 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol (CID 13129159) is 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol?
The canonical SMILES for 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol is CSC(=CS(=O)(=O)CC1(O)C=CCCC1)SC.
What is the InChIKey of 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol?
The InChIKey is FVYJASOBHIEAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S3/c1-15-10(16-2)8-17(13,14)9-11(12)6-4-3-5-7-11/h4,6,8,12H,3,5,7,9H2,1-2H3.
What are the key properties of 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol?
1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol has a molecular weight of 294.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(methylsulfanyl)ethenylsulfonylmethyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 13129159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).