(4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate

C10H9NO3S2 — CID 19075100

IUPAC(4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=S)cc[nH]c2c1
InChIInChI=1S/C10H9NO3S2/c1-16(12,13)14-7-2-3-8-9(6-7)11-5-4-10(8)15/h2-6H,1H3,(H,11,15)
InChIKeyOFBQKMWZNYQZGM-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.24
Rot. Bonds2

About (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate

(4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate (PubChem CID 19075100) has the molecular formula C10H9NO3S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate.

Molecular Properties

Compound Name(4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate
PubChem CID19075100
Molecular FormulaC10H9NO3S2
Molecular Weight255.32 g/mol
Exact Mass255.00
IUPAC Name(4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(=S)cc[nH]c2c1
InChIInChI=1S/C10H9NO3S2/c1-16(12,13)14-7-2-3-8-9(6-7)11-5-4-10(8)15/h2-6H,1H3,(H,11,15)
InChIKeyOFBQKMWZNYQZGM-UHFFFAOYSA-N
XLogP2.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-phenoxy-1H-quinoline-4-thione
CID 19075113
7-propan-2-yl-1H-quinoline-4-thione
CID 19075128
[3-(4-bromophenyl)-4-oxo-1H-quinolin-7-yl] methanesulfonate
CID 121328162
(3,4-difluorophenyl) methanesulfonate
CID 42634857
2,3-dihydro-1H-isoindol-5-yl methanesulfonate
CID 18630962
6-methyl-1H-quinoline-4-thione
CID 12621648
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
CID 158859249
CID 158859249
7-piperazin-1-yl-1H-quinoline-4-thione
CID 19075055
cyclohexane;methanethiol;7-methoxy-1H-quinolin-4-one
CID 157041036
(4-hydroxyphenyl) methanesulfonate
CID 572998

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate?
The IUPAC name of (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate (CID 19075100) is (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate.
What is the SMILES notation for (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate?
The canonical SMILES for (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate is CS(=O)(=O)Oc1ccc2c(=S)cc[nH]c2c1.
What is the InChIKey of (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate?
The InChIKey is OFBQKMWZNYQZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S2/c1-16(12,13)14-7-2-3-8-9(6-7)11-5-4-10(8)15/h2-6H,1H3,(H,11,15).
What are the key properties of (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate?
(4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate has a molecular weight of 255.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylidene-1H-quinolin-7-yl) methanesulfonate is sourced from PubChem (CID 19075100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).