1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol

C12H22OS2 — CID 10634196

IUPAC1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol
SMILESCSC(SC(C)(C)C)C1(O)C=CCCC1
InChIInChI=1S/C12H22OS2/c1-11(2,3)15-10(14-4)12(13)8-6-5-7-9-12/h6,8,10,13H,5,7,9H2,1-4H3
InChIKeyVZGPPVALVYZCJW-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.68
Rot. Bonds3

About 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol

1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol (PubChem CID 10634196) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol
PubChem CID10634196
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol
SMILESCSC(SC(C)(C)C)C1(O)C=CCCC1
InChIInChI=1S/C12H22OS2/c1-11(2,3)15-10(14-4)12(13)8-6-5-7-9-12/h6,8,10,13H,5,7,9H2,1-4H3
InChIKeyVZGPPVALVYZCJW-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(1,3-Dithian-2-yl)cyclopent-2-en-1-ol
CID 12473102
1-(2-Trimethylsilyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol
CID 12473104
1-(1,3-Dithian-2-yl)cyclohept-2-en-1-ol
CID 12473105
1-[[Iodo(dimethyl)-lambda4-sulfanyl]methyl]cyclohex-2-en-1-ol
CID 13530218
(1-Hydroxycyclohex-2-en-1-yl)methyl-dimethylsulfanium iodide
CID 86134012
1-(1,3-Dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
CID 134986107
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

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol?
The IUPAC name of 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol (CID 10634196) is 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol?
The canonical SMILES for 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol is CSC(SC(C)(C)C)C1(O)C=CCCC1.
What is the InChIKey of 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol?
The InChIKey is VZGPPVALVYZCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-11(2,3)15-10(14-4)12(13)8-6-5-7-9-12/h6,8,10,13H,5,7,9H2,1-4H3.
What are the key properties of 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol?
1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol has a molecular weight of 246.44 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butylsulfanyl(methylsulfanyl)methyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 10634196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).