4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol

C15H28OS — CID 57078502

IUPAC4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol
SMILESSCCCC(C1CCCCC1)C1CCCCO1
InChIInChI=1S/C15H28OS/c17-12-6-9-14(13-7-2-1-3-8-13)15-10-4-5-11-16-15/h13-15,17H,1-12H2
InChIKeyBMIIIPILICLIAZ-UHFFFAOYSA-N
MW256.45 g/mol
LogP4.46
Rot. Bonds5

About 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol

4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol (PubChem CID 57078502) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol.

Molecular Properties

Compound Name4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol
PubChem CID57078502
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol
SMILESSCCCC(C1CCCCC1)C1CCCCO1
InChIInChI=1S/C15H28OS/c17-12-6-9-14(13-7-2-1-3-8-13)15-10-4-5-11-16-15/h13-15,17H,1-12H2
InChIKeyBMIIIPILICLIAZ-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexyl-4-(oxan-2-yl)butane-1-thiol?
The IUPAC name of 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol (CID 57078502) is 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol.
What is the SMILES notation for 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol?
The canonical SMILES for 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol is SCCCC(C1CCCCC1)C1CCCCO1.
What is the InChIKey of 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol?
The InChIKey is BMIIIPILICLIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS/c17-12-6-9-14(13-7-2-1-3-8-13)15-10-4-5-11-16-15/h13-15,17H,1-12H2.
What are the key properties of 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol?
4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol has a molecular weight of 256.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-4-(oxan-2-yl)butane-1-thiol is sourced from PubChem (CID 57078502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).