6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C19H22O3S2 — CID 22092366

IUPAC6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCCCOc1ccc2c(c1)S(=O)(=O)CC2Sc1ccccc1
InChIInChI=1S/C19H22O3S2/c1-2-3-7-12-22-15-10-11-17-18(14-24(20,21)19(17)13-15)23-16-8-5-4-6-9-16/h4-6,8-11,13,18H,2-3,7,12,14H2,1H3
InChIKeyLIJJNIASHNTEJP-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.88
Rot. Bonds7

About 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092366) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092366
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCCCCOc1ccc2c(c1)S(=O)(=O)CC2Sc1ccccc1
InChIInChI=1S/C19H22O3S2/c1-2-3-7-12-22-15-10-11-17-18(14-24(20,21)19(17)13-15)23-16-8-5-4-6-9-16/h4-6,8-11,13,18H,2-3,7,12,14H2,1H3
InChIKeyLIJJNIASHNTEJP-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092161
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934120
1,3-dihexadecoxybenzene
CID 12686834
4-methyl-7-pentoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158325360
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22678832
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99129583
pentoxybenzene;undecane
CID 174778179
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1,4-dipentoxybenzene
CID 18314717
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734

Frequently Asked Questions

What is the IUPAC name of 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092366) is 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is CCCCCOc1ccc2c(c1)S(=O)(=O)CC2Sc1ccccc1.
What is the InChIKey of 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is LIJJNIASHNTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-2-3-7-12-22-15-10-11-17-18(14-24(20,21)19(17)13-15)23-16-8-5-4-6-9-16/h4-6,8-11,13,18H,2-3,7,12,14H2,1H3.
What are the key properties of 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 362.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).