7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol

C14H28N2OS — CID 123227443

IUPAC7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol
SMILESCS(C)(C)CC(CCO)CCCCn1ccnc1
InChIInChI=1S/C14H28N2OS/c1-18(2,3)12-14(7-11-17)6-4-5-9-16-10-8-15-13-16/h8,10,13-14,17H,4-7,9,11-12H2,1-3H3
InChIKeyFYVXUQQJINLQTF-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.75
Rot. Bonds9

About 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol

7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol (PubChem CID 123227443) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol.

Molecular Properties

Compound Name7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol
PubChem CID123227443
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol
SMILESCS(C)(C)CC(CCO)CCCCn1ccnc1
InChIInChI=1S/C14H28N2OS/c1-18(2,3)12-14(7-11-17)6-4-5-9-16-10-8-15-13-16/h8,10,13-14,17H,4-7,9,11-12H2,1-3H3
InChIKeyFYVXUQQJINLQTF-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol?
The IUPAC name of 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol (CID 123227443) is 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol.
What is the SMILES notation for 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol?
The canonical SMILES for 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol is CS(C)(C)CC(CCO)CCCCn1ccnc1.
What is the InChIKey of 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol?
The InChIKey is FYVXUQQJINLQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-18(2,3)12-14(7-11-17)6-4-5-9-16-10-8-15-13-16/h8,10,13-14,17H,4-7,9,11-12H2,1-3H3.
What are the key properties of 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol?
7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol has a molecular weight of 272.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-3-[(trimethyl-λ4-sulfanyl)methyl]heptan-1-ol is sourced from PubChem (CID 123227443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).