4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol

C21H38OS — CID 88679536

IUPAC4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol
SMILESSCCCC(C1CCCCC1)(C1CCCCC1)C1CCCCO1
InChIInChI=1S/C21H38OS/c23-17-9-15-21(18-10-3-1-4-11-18,19-12-5-2-6-13-19)20-14-7-8-16-22-20/h18-20,23H,1-17H2
InChIKeyQPOKOWYJLHTRAJ-UHFFFAOYSA-N
MW338.60 g/mol
LogP6.41
Rot. Bonds6

About 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol

4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol (PubChem CID 88679536) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol.

Molecular Properties

Compound Name4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol
PubChem CID88679536
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol
SMILESSCCCC(C1CCCCC1)(C1CCCCC1)C1CCCCO1
InChIInChI=1S/C21H38OS/c23-17-9-15-21(18-10-3-1-4-11-18,19-12-5-2-6-13-19)20-14-7-8-16-22-20/h18-20,23H,1-17H2
InChIKeyQPOKOWYJLHTRAJ-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 56.41
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 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol?
The IUPAC name of 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol (CID 88679536) is 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol.
What is the SMILES notation for 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol?
The canonical SMILES for 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol is SCCCC(C1CCCCC1)(C1CCCCC1)C1CCCCO1.
What is the InChIKey of 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol?
The InChIKey is QPOKOWYJLHTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38OS/c23-17-9-15-21(18-10-3-1-4-11-18,19-12-5-2-6-13-19)20-14-7-8-16-22-20/h18-20,23H,1-17H2.
What are the key properties of 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol?
4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol has a molecular weight of 338.60 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexyl-4-(oxan-2-yl)butane-1-thiol is sourced from PubChem (CID 88679536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).