2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate

C17H17NO3S2 — CID 89112132

IUPAC2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3c(S)c[nH]c3c2)cc1
InChIInChI=1S/C17H17NO3S2/c1-12-2-5-14(6-3-12)23(19,20)21-9-8-13-4-7-15-16(10-13)18-11-17(15)22/h2-7,10-11,18,22H,8-9H2,1H3
InChIKeyVSXBQNAJWVKVII-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.71
Rot. Bonds5

About 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate

2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 89112132) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
PubChem CID89112132
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3c(S)c[nH]c3c2)cc1
InChIInChI=1S/C17H17NO3S2/c1-12-2-5-14(6-3-12)23(19,20)21-9-8-13-4-7-15-16(10-13)18-11-17(15)22/h2-7,10-11,18,22H,8-9H2,1H3
InChIKeyVSXBQNAJWVKVII-UHFFFAOYSA-N
XLogP3.71
TPSA59.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
CID 158133431
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
CID 159712206
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
CID 59318303
3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
CID 58812085
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
2-(3-chloro-4-pyrrol-1-ylphenyl)ethyl 4-methylbenzenesulfonate
CID 159858263
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
CID 87541969

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate (CID 89112132) is 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc3c(S)c[nH]c3c2)cc1.
What is the InChIKey of 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VSXBQNAJWVKVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-12-2-5-14(6-3-12)23(19,20)21-9-8-13-4-7-15-16(10-13)18-11-17(15)22/h2-7,10-11,18,22H,8-9H2,1H3.
What are the key properties of 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate?
2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 347.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89112132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).