2-(6-butan-2-ylsulfanylhexyl)oxane

C15H30OS — CID 20531624

IUPAC2-(6-butan-2-ylsulfanylhexyl)oxane
SMILESCCC(C)SCCCCCCC1CCCCO1
InChIInChI=1S/C15H30OS/c1-3-14(2)17-13-9-5-4-6-10-15-11-7-8-12-16-15/h14-15H,3-13H2,1-2H3
InChIKeyZJQGBRDXMKEXMA-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.04
Rot. Bonds9

About 2-(6-butan-2-ylsulfanylhexyl)oxane

2-(6-butan-2-ylsulfanylhexyl)oxane (PubChem CID 20531624) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-(6-butan-2-ylsulfanylhexyl)oxane.

Molecular Properties

Compound Name2-(6-butan-2-ylsulfanylhexyl)oxane
PubChem CID20531624
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name2-(6-butan-2-ylsulfanylhexyl)oxane
SMILESCCC(C)SCCCCCCC1CCCCO1
InChIInChI=1S/C15H30OS/c1-3-14(2)17-13-9-5-4-6-10-15-11-7-8-12-16-15/h14-15H,3-13H2,1-2H3
InChIKeyZJQGBRDXMKEXMA-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.04
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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Related Compounds

cis-2-Methyl-4-propyl-1,3-oxathiane
CID 101010
2-Methyl-4-propyl-1,3-oxathiane, trans-
CID 6931726
2-Pentyl-4-propyl-1,3-oxathiane
CID 20514321
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4S)-rel-
CID 6931728
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
CID 6931725
1-Oxa-7-thiaspiro[5.5]undecane
CID 12709269
2-Dodecylsulfanyloxane
CID 21951156
trans-2-Methyl-4-n-propyl-1,3-oxathiane
CID 6931727
2,2-Dimethyl-4-propyl-1,3-oxathiane
CID 560097
2,3,4,4a,6,7,8,8a-Octahydrothiopyrano[3,2-b]pyran
CID 118210171
2-Methyl-2-methylsulfanyl-oxacyclotetradecane
CID 11118757
1-Oxa-4-thiaspiro[4.11]hexadecane
CID 11345528

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-ylsulfanylhexyl)oxane?
The IUPAC name of 2-(6-butan-2-ylsulfanylhexyl)oxane (CID 20531624) is 2-(6-butan-2-ylsulfanylhexyl)oxane.
What is the SMILES notation for 2-(6-butan-2-ylsulfanylhexyl)oxane?
The canonical SMILES for 2-(6-butan-2-ylsulfanylhexyl)oxane is CCC(C)SCCCCCCC1CCCCO1.
What is the InChIKey of 2-(6-butan-2-ylsulfanylhexyl)oxane?
The InChIKey is ZJQGBRDXMKEXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-3-14(2)17-13-9-5-4-6-10-15-11-7-8-12-16-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 2-(6-butan-2-ylsulfanylhexyl)oxane?
2-(6-butan-2-ylsulfanylhexyl)oxane has a molecular weight of 258.47 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-ylsulfanylhexyl)oxane is sourced from PubChem (CID 20531624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).