N-(4-chloropentyl)-2-(thian-4-yl)acetamide

C12H22ClNOS — CID 106129807

IUPACN-(4-chloropentyl)-2-(thian-4-yl)acetamide
SMILESCC(Cl)CCCNC(=O)CC1CCSCC1
InChIInChI=1S/C12H22ClNOS/c1-10(13)3-2-6-14-12(15)9-11-4-7-16-8-5-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyNYQHZGZJGRRGQR-UHFFFAOYSA-N
MW263.83 g/mol
LogP3.04
Rot. Bonds6

About N-(4-chloropentyl)-2-(thian-4-yl)acetamide

N-(4-chloropentyl)-2-(thian-4-yl)acetamide (PubChem CID 106129807) has the molecular formula C12H22ClNOS and a molecular weight of 263.83 g/mol. Its IUPAC name is N-(4-chloropentyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloropentyl)-2-(thian-4-yl)acetamide
PubChem CID106129807
Molecular FormulaC12H22ClNOS
Molecular Weight263.83 g/mol
Exact Mass263.11
IUPAC NameN-(4-chloropentyl)-2-(thian-4-yl)acetamide
SMILESCC(Cl)CCCNC(=O)CC1CCSCC1
InChIInChI=1S/C12H22ClNOS/c1-10(13)3-2-6-14-12(15)9-11-4-7-16-8-5-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyNYQHZGZJGRRGQR-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.83
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106244228
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581
N-(4-azidobutyl)-2-(thian-4-yl)acetamide
CID 106386643
N-(4-chloropentyl)-3-cyclopentylpropanamide
CID 106129653
N-(4-chloropentyl)-2-cyclopropylpropanamide
CID 106129419
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-(5-chloro-4-methylpentyl)-2-cycloheptylacetamide
CID 106157136
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-(4-chloropentyl)-3-methylbutanamide
CID 106129611
N-(2-cyanopropyl)-2-(thian-4-yl)acetamide
CID 80709073

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-chloropentyl)-2-(thian-4-yl)acetamide (CID 106129807) is N-(4-chloropentyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-chloropentyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-chloropentyl)-2-(thian-4-yl)acetamide is CC(Cl)CCCNC(=O)CC1CCSCC1.
What is the InChIKey of N-(4-chloropentyl)-2-(thian-4-yl)acetamide?
The InChIKey is NYQHZGZJGRRGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNOS/c1-10(13)3-2-6-14-12(15)9-11-4-7-16-8-5-11/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of N-(4-chloropentyl)-2-(thian-4-yl)acetamide?
N-(4-chloropentyl)-2-(thian-4-yl)acetamide has a molecular weight of 263.83 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 106129807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).