2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide

C12H16ClNO2S — CID 107031763

IUPAC2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
SMILESCC(CCO)CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-8(4-5-15)7-14-12(16)10-6-9(17)2-3-11(10)13/h2-3,6,8,15,17H,4-5,7H2,1H3,(H,14,16)
InChIKeyKCVCTGFFONDQAO-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.38
Rot. Bonds5

About 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide

2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide (PubChem CID 107031763) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
PubChem CID107031763
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
SMILESCC(CCO)CNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-8(4-5-15)7-14-12(16)10-6-9(17)2-3-11(10)13/h2-3,6,8,15,17H,4-5,7H2,1H3,(H,14,16)
InChIKeyKCVCTGFFONDQAO-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-hydroxy-2-methylpropyl)-5-sulfanylbenzamide
CID 107031103
2-chloro-5-hydroxy-N-(4-hydroxy-2-methylbutyl)benzamide
CID 106502483
N-(4-bromo-2-methylbutyl)-2,5-dichlorobenzamide
CID 114316716
2-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107034416
2-amino-5-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66091263
4-chloro-3-fluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 103876642
5-chloro-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzamide
CID 66109284
2-chloro-N-[2-(3-methylbutoxy)ethyl]-5-sulfanylbenzamide
CID 107027369
3,5-dichloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66106434
4-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66106185
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
2-amino-4-bromo-N-(4-hydroxy-2-methylbutyl)benzamide
CID 79723461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide (CID 107031763) is 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide is CC(CCO)CNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide?
The InChIKey is KCVCTGFFONDQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-8(4-5-15)7-14-12(16)10-6-9(17)2-3-11(10)13/h2-3,6,8,15,17H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide?
2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide has a molecular weight of 273.78 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107031763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).