4-methyl-1-(thian-4-yl)pent-3-en-2-ol

C11H20OS — CID 105110182

IUPAC4-methyl-1-(thian-4-yl)pent-3-en-2-ol
SMILESCC(C)=CC(O)CC1CCSCC1
InChIInChI=1S/C11H20OS/c1-9(2)7-11(12)8-10-3-5-13-6-4-10/h7,10-12H,3-6,8H2,1-2H3
InChIKeyYRJRRISPDWVVDX-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.85
Rot. Bonds3

About 4-methyl-1-(thian-4-yl)pent-3-en-2-ol

4-methyl-1-(thian-4-yl)pent-3-en-2-ol (PubChem CID 105110182) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-methyl-1-(thian-4-yl)pent-3-en-2-ol.

Molecular Properties

Compound Name4-methyl-1-(thian-4-yl)pent-3-en-2-ol
PubChem CID105110182
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4-methyl-1-(thian-4-yl)pent-3-en-2-ol
SMILESCC(C)=CC(O)CC1CCSCC1
InChIInChI=1S/C11H20OS/c1-9(2)7-11(12)8-10-3-5-13-6-4-10/h7,10-12H,3-6,8H2,1-2H3
InChIKeyYRJRRISPDWVVDX-UHFFFAOYSA-N
XLogP2.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
CID 71525225
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
8-Methyl-5-methylsulfanylmethyl-3-thiabicyclo[3.3.1]non-7-en-6-ol
CID 129742462
5-Isopropenyl-2-methyl-3-hydroxy-3-octylthiocyclohex-1-ene
CID 129819448
(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol
CID 10978743
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
5-(2-Hydroxypropan-2-yl)-2-methylsulfanylcyclohex-2-en-1-ol
CID 54480984
5,5-Dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-ol
CID 58718092
(3-Hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
CID 58718098
1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
5-(3-Methylbut-2-enyl)-6-sulfanylcyclohex-2-ene-1,4-diol
CID 122493496
5,5-Dimethyl-3-[(1-methylthiolan-1-yl)methyl]cyclohex-2-en-1-ol
CID 123301958

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(thian-4-yl)pent-3-en-2-ol?
The IUPAC name of 4-methyl-1-(thian-4-yl)pent-3-en-2-ol (CID 105110182) is 4-methyl-1-(thian-4-yl)pent-3-en-2-ol.
What is the SMILES notation for 4-methyl-1-(thian-4-yl)pent-3-en-2-ol?
The canonical SMILES for 4-methyl-1-(thian-4-yl)pent-3-en-2-ol is CC(C)=CC(O)CC1CCSCC1.
What is the InChIKey of 4-methyl-1-(thian-4-yl)pent-3-en-2-ol?
The InChIKey is YRJRRISPDWVVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-9(2)7-11(12)8-10-3-5-13-6-4-10/h7,10-12H,3-6,8H2,1-2H3.
What are the key properties of 4-methyl-1-(thian-4-yl)pent-3-en-2-ol?
4-methyl-1-(thian-4-yl)pent-3-en-2-ol has a molecular weight of 200.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(thian-4-yl)pent-3-en-2-ol is sourced from PubChem (CID 105110182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).