4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol

C15H32OS — CID 156522374

IUPAC4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
SMILESCC(C)CC(C)(C)CC(C)(C)OCCC(C)S
InChIInChI=1S/C15H32OS/c1-12(2)10-14(4,5)11-15(6,7)16-9-8-13(3)17/h12-13,17H,8-11H2,1-7H3
InChIKeyVJUCHYUSCYICLA-UHFFFAOYSA-N
MW260.49 g/mol
LogP4.95
Rot. Bonds8

About 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol

4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol (PubChem CID 156522374) has the molecular formula C15H32OS and a molecular weight of 260.49 g/mol. Its IUPAC name is 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol.

Molecular Properties

Compound Name4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
PubChem CID156522374
Molecular FormulaC15H32OS
Molecular Weight260.49 g/mol
Exact Mass260.22
IUPAC Name4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
SMILESCC(C)CC(C)(C)CC(C)(C)OCCC(C)S
InChIInChI=1S/C15H32OS/c1-12(2)10-14(4,5)11-15(6,7)16-9-8-13(3)17/h12-13,17H,8-11H2,1-7H3
InChIKeyVJUCHYUSCYICLA-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol
CID 145142584
4-(3-sulfanylbutoxy)butane-2-thiol
CID 87208287
2,2,4,4,6-pentamethylheptane-1-thiol
CID 175071288
6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol
CID 88986891
7-chloro-2,4,4-trimethyl-2-propoxyoctane
CID 175624784
2,2,5-trimethyl-5-(3-methylbutoxy)hexane
CID 123343377
propanamide;2,2,4-trimethyl-4-(3-methylbutoxy)pentane
CID 167513215
O-(3-sulfanylbutyl)hydroxylamine
CID 154726121
1-(2,4-dimethylpentan-2-yloxy)-2-methylpropane-2-thiol
CID 170705015
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
methanamine;3-methyl-1-(2-methyl-1-propan-2-yloxypropan-2-yl)oxybutane
CID 178134897
5-methylhexane-2-thiol
CID 43124113

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol?
The IUPAC name of 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol (CID 156522374) is 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol.
What is the SMILES notation for 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol?
The canonical SMILES for 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol is CC(C)CC(C)(C)CC(C)(C)OCCC(C)S.
What is the InChIKey of 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol?
The InChIKey is VJUCHYUSCYICLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32OS/c1-12(2)10-14(4,5)11-15(6,7)16-9-8-13(3)17/h12-13,17H,8-11H2,1-7H3.
What are the key properties of 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol?
4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol has a molecular weight of 260.49 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol is sourced from PubChem (CID 156522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).