1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one

C12H18OS2 — CID 65133641

IUPAC1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
SMILESCC(C)(C)SCC(=O)CCc1cccs1
InChIInChI=1S/C12H18OS2/c1-12(2,3)15-9-10(13)6-7-11-5-4-8-14-11/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQAJMXTBDNRSHMG-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.78
Rot. Bonds5

About 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one

1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one (PubChem CID 65133641) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
PubChem CID65133641
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
SMILESCC(C)(C)SCC(=O)CCc1cccs1
InChIInChI=1S/C12H18OS2/c1-12(2,3)15-9-10(13)6-7-11-5-4-8-14-11/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQAJMXTBDNRSHMG-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylsulfanyl-4-thiophen-2-ylbutan-2-one
CID 65142383
5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
1-(2-fluorophenyl)sulfanyl-4-thiophen-2-ylbutan-2-one
CID 66053237
8-amino-6,6-dimethyl-1-thiophen-2-yloctan-3-one
CID 116574838
1-(2-bromophenyl)sulfanyl-4-thiophen-2-ylbutan-2-one
CID 66144425
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234
1-(cyclopentylamino)-4-thiophen-2-ylbutan-2-one
CID 116559062
4-ethyl-4-hydroxy-1-thiophen-2-ylhexan-3-one
CID 103447105
1-naphthalen-1-yl-4-thiophen-2-ylbutan-2-one
CID 105101445
4-methyl-4-morpholin-4-yl-1-thiophen-2-ylhexan-3-one
CID 79065617
7-amino-1-thiophen-2-yloctan-3-one
CID 116610138
4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one
CID 116746515

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one (CID 65133641) is 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one is CC(C)(C)SCC(=O)CCc1cccs1.
What is the InChIKey of 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one?
The InChIKey is QAJMXTBDNRSHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-12(2,3)15-9-10(13)6-7-11-5-4-8-14-11/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one?
1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one has a molecular weight of 242.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 65133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).