1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one

C10H18OS — CID 65136455

IUPAC1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one
SMILESCCC(C)SCC(=O)CC1CC1
InChIInChI=1S/C10H18OS/c1-3-8(2)12-7-10(11)6-9-4-5-9/h8-9H,3-7H2,1-2H3
InChIKeyKHTYZVNWPYFVMJ-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.89
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one

1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one (PubChem CID 65136455) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one
PubChem CID65136455
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one
SMILESCCC(C)SCC(=O)CC1CC1
InChIInChI=1S/C10H18OS/c1-3-8(2)12-7-10(11)6-9-4-5-9/h8-9H,3-7H2,1-2H3
InChIKeyKHTYZVNWPYFVMJ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one?
The IUPAC name of 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one (CID 65136455) is 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one is CCC(C)SCC(=O)CC1CC1.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one?
The InChIKey is KHTYZVNWPYFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-8(2)12-7-10(11)6-9-4-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one?
1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one has a molecular weight of 186.32 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-cyclopropylpropan-2-one is sourced from PubChem (CID 65136455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).