4-tert-butylsulfanyloxane

C9H18OS — CID 130724982

IUPAC4-tert-butylsulfanyloxane
SMILESCC(C)(C)SC1CCOCC1
InChIInChI=1S/C9H18OS/c1-9(2,3)11-8-4-6-10-7-5-8/h8H,4-7H2,1-3H3
InChIKeyXJQLNLDUDHOHIS-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.70
Rot. Bonds1

About 4-tert-butylsulfanyloxane

4-tert-butylsulfanyloxane (PubChem CID 130724982) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 4-tert-butylsulfanyloxane.

Molecular Properties

Compound Name4-tert-butylsulfanyloxane
PubChem CID130724982
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name4-tert-butylsulfanyloxane
SMILESCC(C)(C)SC1CCOCC1
InChIInChI=1S/C9H18OS/c1-9(2,3)11-8-4-6-10-7-5-8/h8H,4-7H2,1-3H3
InChIKeyXJQLNLDUDHOHIS-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
4-Methyl-2-propyl-1,3-oxathiane
CID 46195362
2,4,4-Trimethyl-1,3-oxathiane
CID 18539813
1,3-Oxathiane, 2-ethyl-4,4-dimethyl-
CID 18539814
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane
CID 6931725
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4S)-rel-
CID 6931728
(r,s)-2-Methylsulfanyl-tetrahydro-pyran
CID 58779848
4-(Methylsulfanyl)oxane
CID 54181372
2-Ethylsulfanyloxane
CID 543742
2H-Pyran, tetrahydro-2-(methylthio)-
CID 558906

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyloxane?
The IUPAC name of 4-tert-butylsulfanyloxane (CID 130724982) is 4-tert-butylsulfanyloxane.
What is the SMILES notation for 4-tert-butylsulfanyloxane?
The canonical SMILES for 4-tert-butylsulfanyloxane is CC(C)(C)SC1CCOCC1.
What is the InChIKey of 4-tert-butylsulfanyloxane?
The InChIKey is XJQLNLDUDHOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-9(2,3)11-8-4-6-10-7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyloxane?
4-tert-butylsulfanyloxane has a molecular weight of 174.31 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyloxane is sourced from PubChem (CID 130724982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).