2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C15H19NO3S2 — CID 9289919

IUPAC2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCSC1CCCCC1
InChIInChI=1S/C15H19NO3S2/c17-15-13-8-4-5-9-14(13)21(18,19)16(15)10-11-20-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyYQOXSPDZXLYUQN-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.90
Rot. Bonds4

About 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 9289919) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID9289919
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCSC1CCCCC1
InChIInChI=1S/C15H19NO3S2/c17-15-13-8-4-5-9-14(13)21(18,19)16(15)10-11-20-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyYQOXSPDZXLYUQN-UHFFFAOYSA-N
XLogP2.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 44922130
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 118724839
2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8724199
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560366
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
2-(5-iodopentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 147429687

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 9289919) is 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCSC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YQOXSPDZXLYUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c17-15-13-8-4-5-9-14(13)21(18,19)16(15)10-11-20-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 325.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 9289919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).