butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane

C12H18OS — CID 123959844

IUPACbutan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane
SMILESC=S(OC(C)CC)c1ccc(C)cc1
InChIInChI=1S/C12H18OS/c1-5-11(3)13-14(4)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3
InChIKeyIOKBFZNGRGASPY-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.78
Rot. Bonds4

About butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane

butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane (PubChem CID 123959844) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane.

Molecular Properties

Compound Namebutan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane
PubChem CID123959844
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Namebutan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane
SMILESC=S(OC(C)CC)c1ccc(C)cc1
InChIInChI=1S/C12H18OS/c1-5-11(3)13-14(4)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3
InChIKeyIOKBFZNGRGASPY-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl-methylidene-(4-methylphenyl)-λ4-sulfane
CID 59881740
[(2S)-butan-2-yl] 4-methylbenzenesulfonate
CID 139245586
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
1,1-dichloroethane;1,4-xylene
CID 70558607
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-phenylpropyl 4-methylbenzenesulfinate
CID 75274763
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
bromozinc(1+);1-butan-2-yloxy-4-methylbenzene-6-ide
CID 146002014
butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
CID 87175597
butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate
CID 70166955

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane?
The IUPAC name of butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane (CID 123959844) is butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane.
What is the SMILES notation for butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane?
The canonical SMILES for butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane is C=S(OC(C)CC)c1ccc(C)cc1.
What is the InChIKey of butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane?
The InChIKey is IOKBFZNGRGASPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-5-11(3)13-14(4)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3.
What are the key properties of butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane?
butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane has a molecular weight of 210.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-methylidene-(4-methylphenyl)-λ4-sulfane is sourced from PubChem (CID 123959844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).