N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide

C12H14FNO3S2 — CID 107030226

IUPACN-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNO3S2/c13-11-4-3-9(18)6-10(11)12(15)14-8-2-1-5-19(16,17)7-8/h3-4,6,8,18H,1-2,5,7H2,(H,14,15)
InChIKeyLLQVSGIHZFHOBD-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.42
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide

N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide (PubChem CID 107030226) has the molecular formula C12H14FNO3S2 and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
PubChem CID107030226
Molecular FormulaC12H14FNO3S2
Molecular Weight303.38 g/mol
Exact Mass303.04
IUPAC NameN-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNO3S2/c13-11-4-3-9(18)6-10(11)12(15)14-8-2-1-5-19(16,17)7-8/h3-4,6,8,18H,1-2,5,7H2,(H,14,15)
InChIKeyLLQVSGIHZFHOBD-UHFFFAOYSA-N
XLogP1.42
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
2-amino-N-(1,1-dioxothian-3-yl)-3-fluorobenzamide
CID 63917121
2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
CID 107035785
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
N-(3-ethylcyclohexyl)-2-fluoro-5-sulfanylbenzamide
CID 107031015
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
3-amino-N-(1,1-dioxothian-3-yl)-2,6-difluorobenzamide
CID 79773530
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
N-(1-ethylpiperidin-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107025232

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide (CID 107030226) is N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide is O=C(NC1CCCS(=O)(=O)C1)c1cc(S)ccc1F.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide?
The InChIKey is LLQVSGIHZFHOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S2/c13-11-4-3-9(18)6-10(11)12(15)14-8-2-1-5-19(16,17)7-8/h3-4,6,8,18H,1-2,5,7H2,(H,14,15).
What are the key properties of N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide?
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide has a molecular weight of 303.38 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107030226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).