(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol

C12H20N2OS — CID 107007971

IUPAC(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol
SMILESC=CCCCCCSc1ncc(CO)n1C
InChIInChI=1S/C12H20N2OS/c1-3-4-5-6-7-8-16-12-13-9-11(10-15)14(12)2/h3,9,15H,1,4-8,10H2,2H3
InChIKeyTVNPUWHDSJRYKI-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.75
Rot. Bonds8

About (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol

(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol (PubChem CID 107007971) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol
PubChem CID107007971
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol
SMILESC=CCCCCCSc1ncc(CO)n1C
InChIInChI=1S/C12H20N2OS/c1-3-4-5-6-7-8-16-12-13-9-11(10-15)14(12)2/h3,9,15H,1,4-8,10H2,2H3
InChIKeyTVNPUWHDSJRYKI-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-pentylsulfanylimidazol-4-yl)methanol
CID 66152109
[2-(3-methoxypropylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66149420
[3-methyl-2-(3,3,3-trifluoropropylsulfanyl)imidazol-4-yl]methanol
CID 66149423
[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol
CID 111825290
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
[2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66149604
3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 66150478
[3-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]imidazol-4-yl]methanol
CID 66149021
1-(azetidin-1-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 66150442
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 66152095
[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 106994866
[2-(5-fluoropyrimidin-2-yl)sulfanyl-3-methylimidazol-4-yl]methanol
CID 104606281

Frequently Asked Questions

What is the IUPAC name of (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol?
The IUPAC name of (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol (CID 107007971) is (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol?
The canonical SMILES for (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol is C=CCCCCCSc1ncc(CO)n1C.
What is the InChIKey of (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol?
The InChIKey is TVNPUWHDSJRYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-4-5-6-7-8-16-12-13-9-11(10-15)14(12)2/h3,9,15H,1,4-8,10H2,2H3.
What are the key properties of (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol?
(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol has a molecular weight of 240.37 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 107007971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).