N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide

C14H18ClNOS — CID 83138099

IUPACN-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1cccc(CCl)c1
InChIInChI=1S/C14H18ClNOS/c15-10-12-2-1-3-13(8-12)16-14(17)9-11-4-6-18-7-5-11/h1-3,8,11H,4-7,9-10H2,(H,16,17)
InChIKeyUINVPWJKMHNYGC-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.90
Rot. Bonds4

About N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide

N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide (PubChem CID 83138099) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
PubChem CID83138099
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameN-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1cccc(CCl)c1
InChIInChI=1S/C14H18ClNOS/c15-10-12-2-1-3-13(8-12)16-14(17)9-11-4-6-18-7-5-11/h1-3,8,11H,4-7,9-10H2,(H,16,17)
InChIKeyUINVPWJKMHNYGC-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)phenyl]-2-cyclopentylacetamide
CID 114307300
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
N-[[4-(chloromethyl)phenyl]methyl]-2-(thian-4-yl)acetamide
CID 107233476
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
2-cyclopropyl-N-[3-(propylaminomethyl)phenyl]acetamide
CID 106910721
N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084
N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709494
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
N-(6-chloro-2-pyridinyl)-2-(thian-4-yl)acetamide
CID 115700351
2-[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]acetic acid
CID 119351700

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide (CID 83138099) is N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)Nc1cccc(CCl)c1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide?
The InChIKey is UINVPWJKMHNYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c15-10-12-2-1-3-13(8-12)16-14(17)9-11-4-6-18-7-5-11/h1-3,8,11H,4-7,9-10H2,(H,16,17).
What are the key properties of N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide?
N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide has a molecular weight of 283.82 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83138099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).