2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide

C13H18ClNO2S — CID 106173291

IUPAC2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-3-13(2,6-7-16)15-12(17)10-8-9(18)4-5-11(10)14/h4-5,8,16,18H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyDRJNJPIFDTZUNY-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.91
Rot. Bonds5

About 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide

2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide (PubChem CID 106173291) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
PubChem CID106173291
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
SMILESCCC(C)(CCO)NC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H18ClNO2S/c1-3-13(2,6-7-16)15-12(17)10-8-9(18)4-5-11(10)14/h4-5,8,16,18H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyDRJNJPIFDTZUNY-UHFFFAOYSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.91
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

N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
CID 106173286
3-chloro-N-[(3S)-1-hydroxy-3-methylpentan-3-yl]pyridine-4-carboxamide
CID 97340426
4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
N-(1-hydroxy-3-methylpentan-3-yl)-3-sulfanylbenzamide
CID 114153832
2-amino-3-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 106164041
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880
N-(1-hydroxy-3-methylpentan-3-yl)-2-methylfuran-3-carboxamide
CID 103946130
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
CID 103945607
2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
CID 106167893
2,4,5-trifluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002324
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-5-hydroxybenzamide
CID 106503133

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide (CID 106173291) is 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide is CCC(C)(CCO)NC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide?
The InChIKey is DRJNJPIFDTZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-13(2,6-7-16)15-12(17)10-8-9(18)4-5-11(10)14/h4-5,8,16,18H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide?
2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 106173291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).