3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol

C13H21NOS — CID 115133859

IUPAC3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol
SMILESCCSc1ccc(NC(C)(C)CCO)cc1
InChIInChI=1S/C13H21NOS/c1-4-16-12-7-5-11(6-8-12)14-13(2,3)9-10-15/h5-8,14-15H,4,9-10H2,1-3H3
InChIKeyGDJKNZXSZNIBCA-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.37
Rot. Bonds6

About 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol

3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol (PubChem CID 115133859) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol
PubChem CID115133859
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol
SMILESCCSc1ccc(NC(C)(C)CCO)cc1
InChIInChI=1S/C13H21NOS/c1-4-16-12-7-5-11(6-8-12)14-13(2,3)9-10-15/h5-8,14-15H,4,9-10H2,1-3H3
InChIKeyGDJKNZXSZNIBCA-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(Ethylamino)benzene-1-sulfonyl]ethan-1-ol
CID 46856333
1-(4-Hydroxy-2-methylbutan-2-yl)-3-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
CID 90014359
N-[4-(2-Hydroxyethylthio)phenyl]acetamide
CID 611088
N-phenyl-S-(2-hydroxypropyl)-o-aminothiophenol
CID 15265334
N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide
CID 135045750
[3-(4-Fluoroanilino)thiolan-3-yl]methanol
CID 61047752
[3-(3-Fluoroanilino)thiolan-3-yl]methanol
CID 61048094
[3-(2-Fluoroanilino)thiolan-3-yl]methanol
CID 61049908
[4-(4-Fluoroanilino)thian-4-yl]methanol
CID 61337196
[4-(3-Fluoroanilino)thian-4-yl]methanol
CID 61337785
[4-(2-Fluoroanilino)thian-4-yl]methanol
CID 61337981
2-Ethyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 62519404

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol?
The IUPAC name of 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol (CID 115133859) is 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol?
The canonical SMILES for 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol is CCSc1ccc(NC(C)(C)CCO)cc1.
What is the InChIKey of 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol?
The InChIKey is GDJKNZXSZNIBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-16-12-7-5-11(6-8-12)14-13(2,3)9-10-15/h5-8,14-15H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol?
3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 115133859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).