[4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol

C14H27N3OS — CID 170042161

IUPAC[4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol
SMILESCC(C)COC(C)CC(C)(C)Cc1cn(CS)nn1
InChIInChI=1S/C14H27N3OS/c1-11(2)9-18-12(3)6-14(4,5)7-13-8-17(10-19)16-15-13/h8,11-12,19H,6-7,9-10H2,1-5H3
InChIKeyXFFAKKDBOJASSR-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.19
Rot. Bonds8

About [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol

[4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol (PubChem CID 170042161) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol.

Molecular Properties

Compound Name[4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol
PubChem CID170042161
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name[4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol
SMILESCC(C)COC(C)CC(C)(C)Cc1cn(CS)nn1
InChIInChI=1S/C14H27N3OS/c1-11(2)9-18-12(3)6-14(4,5)7-13-8-17(10-19)16-15-13/h8,11-12,19H,6-7,9-10H2,1-5H3
InChIKeyXFFAKKDBOJASSR-UHFFFAOYSA-N
XLogP3.19
TPSA39.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol?
The IUPAC name of [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol (CID 170042161) is [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol.
What is the SMILES notation for [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol?
The canonical SMILES for [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol is CC(C)COC(C)CC(C)(C)Cc1cn(CS)nn1.
What is the InChIKey of [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol?
The InChIKey is XFFAKKDBOJASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-11(2)9-18-12(3)6-14(4,5)7-13-8-17(10-19)16-15-13/h8,11-12,19H,6-7,9-10H2,1-5H3.
What are the key properties of [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol?
[4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol has a molecular weight of 285.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-dimethyl-4-(2-methylpropoxy)pentyl]triazol-1-yl]methanethiol is sourced from PubChem (CID 170042161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).