4-(propan-2-ylsulfanylmethyl)oxane

C9H18OS — CID 130725735

IUPAC4-(propan-2-ylsulfanylmethyl)oxane
SMILESCC(C)SCC1CCOCC1
InChIInChI=1S/C9H18OS/c1-8(2)11-7-9-3-5-10-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyKKGHNUMIHOZYEQ-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.55
Rot. Bonds3

About 4-(propan-2-ylsulfanylmethyl)oxane

4-(propan-2-ylsulfanylmethyl)oxane (PubChem CID 130725735) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 4-(propan-2-ylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(propan-2-ylsulfanylmethyl)oxane
PubChem CID130725735
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name4-(propan-2-ylsulfanylmethyl)oxane
SMILESCC(C)SCC1CCOCC1
InChIInChI=1S/C9H18OS/c1-8(2)11-7-9-3-5-10-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyKKGHNUMIHOZYEQ-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(oxan-4-yl)-2-propan-2-ylsulfanylethanamine
CID 65131354
(2S)-1-(oxan-4-yl)propan-2-amine
CID 94422387
1-(oxan-4-yl)propan-2-amine
CID 21054632
[3,4-dimethyl-1-(oxan-4-yl)pentan-2-yl]hydrazine
CID 105298895
2-methylpropylcyclobutane;4-(2-methylpropyl)oxane
CID 157070530
3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol
CID 79683221
(2R)-4-(oxan-4-yl)butan-2-ol
CID 94422374
2-(oxan-4-ylmethylsulfanyl)ethanol
CID 62385533
2-(oxan-4-ylmethylsulfanyl)ethanamine
CID 62385701
(2S)-4-(oxan-4-yl)butan-2-ol
CID 94422373
(2R)-N-chloro-1-(oxan-4-yl)propan-2-amine
CID 90382614
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfanylmethyl)oxane?
The IUPAC name of 4-(propan-2-ylsulfanylmethyl)oxane (CID 130725735) is 4-(propan-2-ylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(propan-2-ylsulfanylmethyl)oxane?
The canonical SMILES for 4-(propan-2-ylsulfanylmethyl)oxane is CC(C)SCC1CCOCC1.
What is the InChIKey of 4-(propan-2-ylsulfanylmethyl)oxane?
The InChIKey is KKGHNUMIHOZYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-8(2)11-7-9-3-5-10-6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(propan-2-ylsulfanylmethyl)oxane?
4-(propan-2-ylsulfanylmethyl)oxane has a molecular weight of 174.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfanylmethyl)oxane is sourced from PubChem (CID 130725735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).