2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide

C11H14ClNO3S — CID 170820573

IUPAC2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide
SMILESO=C(CCl)Nc1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C11H14ClNO3S/c12-5-10(15)13-8-3-1-7(2-4-8)11(16)9(14)6-17/h1-4,9,11,14,16-17H,5-6H2,(H,13,15)
InChIKeyNRJPMHRTZWLTEC-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.19
Rot. Bonds5

About 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide

2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide (PubChem CID 170820573) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide
PubChem CID170820573
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide
SMILESO=C(CCl)Nc1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C11H14ClNO3S/c12-5-10(15)13-8-3-1-7(2-4-8)11(16)9(14)6-17/h1-4,9,11,14,16-17H,5-6H2,(H,13,15)
InChIKeyNRJPMHRTZWLTEC-UHFFFAOYSA-N
XLogP1.19
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propanamide
CID 171875024
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
N-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxobutanamide
CID 171875060
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide
CID 154832906
2-chloroacetyl chloride;2-chloro-N-(4-fluorophenyl)acetamide
CID 161093004
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide (CID 170820573) is 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide is O=C(CCl)Nc1ccc(C(O)C(O)CS)cc1.
What is the InChIKey of 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide?
The InChIKey is NRJPMHRTZWLTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c12-5-10(15)13-8-3-1-7(2-4-8)11(16)9(14)6-17/h1-4,9,11,14,16-17H,5-6H2,(H,13,15).
What are the key properties of 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide?
2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide has a molecular weight of 275.76 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetamide is sourced from PubChem (CID 170820573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).