N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide

C12H22ClNO2S — CID 106244228

IUPACN-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
SMILESCOCC(Cl)CCNC(=O)CC1CCSCC1
InChIInChI=1S/C12H22ClNO2S/c1-16-9-11(13)2-5-14-12(15)8-10-3-6-17-7-4-10/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyJOEPHJNKHPQQHX-UHFFFAOYSA-N
MW279.83 g/mol
LogP2.28
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide

N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide (PubChem CID 106244228) has the molecular formula C12H22ClNO2S and a molecular weight of 279.83 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
PubChem CID106244228
Molecular FormulaC12H22ClNO2S
Molecular Weight279.83 g/mol
Exact Mass279.11
IUPAC NameN-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
SMILESCOCC(Cl)CCNC(=O)CC1CCSCC1
InChIInChI=1S/C12H22ClNO2S/c1-16-9-11(13)2-5-14-12(15)8-10-3-6-17-7-4-10/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyJOEPHJNKHPQQHX-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-(4-chloropentyl)-2-(thian-4-yl)acetamide
CID 106129807
N-(2-chloro-3-methoxypropyl)-2-cyclopropylacetamide
CID 114298835
2-cyclobutyl-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877418
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
CID 106184396
N-(3-chloro-4-methoxybutyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106243577
N-(3-chloro-4-methoxybutyl)-2-methylbutanamide
CID 106244043
N-(4-azidobutyl)-2-(thian-4-yl)acetamide
CID 106386643

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide (CID 106244228) is N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide is COCC(Cl)CCNC(=O)CC1CCSCC1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide?
The InChIKey is JOEPHJNKHPQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2S/c1-16-9-11(13)2-5-14-12(15)8-10-3-6-17-7-4-10/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide?
N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide has a molecular weight of 279.83 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 106244228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).