2-butoxy-5-methylsulfonylbenzenecarbothioamide

C12H17NO3S2 — CID 23503178

IUPAC2-butoxy-5-methylsulfonylbenzenecarbothioamide
SMILESCCCCOc1ccc(S(C)(=O)=O)cc1C(N)=S
InChIInChI=1S/C12H17NO3S2/c1-3-4-7-16-11-6-5-9(18(2,14)15)8-10(11)12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H2,13,17)
InChIKeyPHMXPHOFUGECDM-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.90
Rot. Bonds6

About 2-butoxy-5-methylsulfonylbenzenecarbothioamide

2-butoxy-5-methylsulfonylbenzenecarbothioamide (PubChem CID 23503178) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-butoxy-5-methylsulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-butoxy-5-methylsulfonylbenzenecarbothioamide
PubChem CID23503178
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-butoxy-5-methylsulfonylbenzenecarbothioamide
SMILESCCCCOc1ccc(S(C)(=O)=O)cc1C(N)=S
InChIInChI=1S/C12H17NO3S2/c1-3-4-7-16-11-6-5-9(18(2,14)15)8-10(11)12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H2,13,17)
InChIKeyPHMXPHOFUGECDM-UHFFFAOYSA-N
XLogP1.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide
CID 67551251
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
5-amino-2-butoxybenzamide
CID 61305277
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
5-amino-2-butoxybenzoate
CID 23167453
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
2-[3-(4-methylsulfonylphenoxy)propoxy]benzamide
CID 51097857
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
2-nonoxybenzenecarbothioamide
CID 43129448

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methylsulfonylbenzenecarbothioamide?
The IUPAC name of 2-butoxy-5-methylsulfonylbenzenecarbothioamide (CID 23503178) is 2-butoxy-5-methylsulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-butoxy-5-methylsulfonylbenzenecarbothioamide?
The canonical SMILES for 2-butoxy-5-methylsulfonylbenzenecarbothioamide is CCCCOc1ccc(S(C)(=O)=O)cc1C(N)=S.
What is the InChIKey of 2-butoxy-5-methylsulfonylbenzenecarbothioamide?
The InChIKey is PHMXPHOFUGECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-3-4-7-16-11-6-5-9(18(2,14)15)8-10(11)12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H2,13,17).
What are the key properties of 2-butoxy-5-methylsulfonylbenzenecarbothioamide?
2-butoxy-5-methylsulfonylbenzenecarbothioamide has a molecular weight of 287.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-methylsulfonylbenzenecarbothioamide is sourced from PubChem (CID 23503178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).