2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol

C14H27N3OS — CID 64821313

IUPAC2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)NC(C)(CO)CCCCSc1nccn1C
InChIInChI=1S/C14H27N3OS/c1-12(2)16-14(3,11-18)7-5-6-10-19-13-15-8-9-17(13)4/h8-9,12,16,18H,5-7,10-11H2,1-4H3
InChIKeyCRMOHZIKVDXBDL-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.43
Rot. Bonds9

About 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol

2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol (PubChem CID 64821313) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol.

Molecular Properties

Compound Name2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol
PubChem CID64821313
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)NC(C)(CO)CCCCSc1nccn1C
InChIInChI=1S/C14H27N3OS/c1-12(2)16-14(3,11-18)7-5-6-10-19-13-15-8-9-17(13)4/h8-9,12,16,18H,5-7,10-11H2,1-4H3
InChIKeyCRMOHZIKVDXBDL-UHFFFAOYSA-N
XLogP2.43
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol?
The IUPAC name of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol (CID 64821313) is 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol.
What is the SMILES notation for 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol?
The canonical SMILES for 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol is CC(C)NC(C)(CO)CCCCSc1nccn1C.
What is the InChIKey of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol?
The InChIKey is CRMOHZIKVDXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-12(2)16-14(3,11-18)7-5-6-10-19-13-15-8-9-17(13)4/h8-9,12,16,18H,5-7,10-11H2,1-4H3.
What are the key properties of 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol?
2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol has a molecular weight of 285.46 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)hexan-1-ol is sourced from PubChem (CID 64821313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).