2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane

C23H44OS — CID 23326753

IUPAC2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane
SMILESCCCCC1(SCCCCCCCCC2CCCCO2)CCCCC1
InChIInChI=1S/C23H44OS/c1-2-3-17-23(18-11-8-12-19-23)25-21-14-7-5-4-6-9-15-22-16-10-13-20-24-22/h22H,2-21H2,1H3
InChIKeyYXWCQTCJTHUSKQ-UHFFFAOYSA-N
MW368.67 g/mol
LogP7.91
Rot. Bonds13

About 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane

2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane (PubChem CID 23326753) has the molecular formula C23H44OS and a molecular weight of 368.67 g/mol. Its IUPAC name is 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane.

Molecular Properties

Compound Name2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane
PubChem CID23326753
Molecular FormulaC23H44OS
Molecular Weight368.67 g/mol
Exact Mass368.31
IUPAC Name2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane
SMILESCCCCC1(SCCCCCCCCC2CCCCO2)CCCCC1
InChIInChI=1S/C23H44OS/c1-2-3-17-23(18-11-8-12-19-23)25-21-14-7-5-4-6-9-15-22-16-10-13-20-24-22/h22H,2-21H2,1H3
InChIKeyYXWCQTCJTHUSKQ-UHFFFAOYSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.67
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane?
The IUPAC name of 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane (CID 23326753) is 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane.
What is the SMILES notation for 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane?
The canonical SMILES for 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane is CCCCC1(SCCCCCCCCC2CCCCO2)CCCCC1.
What is the InChIKey of 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane?
The InChIKey is YXWCQTCJTHUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44OS/c1-2-3-17-23(18-11-8-12-19-23)25-21-14-7-5-4-6-9-15-22-16-10-13-20-24-22/h22H,2-21H2,1H3.
What are the key properties of 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane?
2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane has a molecular weight of 368.67 g/mol, XLogP of 7.91, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1-butylcyclohexyl)sulfanyloctyl]oxane is sourced from PubChem (CID 23326753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).