5-chloro-2-hexyl-1,2-thiazolidin-3-one

C9H16ClNOS — CID 172817803

IUPAC5-chloro-2-hexyl-1,2-thiazolidin-3-one
SMILESCCCCCCN1SC(Cl)CC1=O
InChIInChI=1S/C9H16ClNOS/c1-2-3-4-5-6-11-9(12)7-8(10)13-11/h8H,2-7H2,1H3
InChIKeyTUQQNBLVQXBDEK-UHFFFAOYSA-N
MW221.75 g/mol
LogP3.01
Rot. Bonds5

About 5-chloro-2-hexyl-1,2-thiazolidin-3-one

5-chloro-2-hexyl-1,2-thiazolidin-3-one (PubChem CID 172817803) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 5-chloro-2-hexyl-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-chloro-2-hexyl-1,2-thiazolidin-3-one
PubChem CID172817803
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name5-chloro-2-hexyl-1,2-thiazolidin-3-one
SMILESCCCCCCN1SC(Cl)CC1=O
InChIInChI=1S/C9H16ClNOS/c1-2-3-4-5-6-11-9(12)7-8(10)13-11/h8H,2-7H2,1H3
InChIKeyTUQQNBLVQXBDEK-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-methyl-4-nonylazetidin-2-one
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4,5-dichloro-2-octyl-1,2-thiazolidine
CID 19063314
4-methyl-1-octylpiperidin-2-one
CID 139271548
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-pentylazetidine-2,4-dione
CID 69124184
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hexyl-1,2-thiazolidin-3-one?
The IUPAC name of 5-chloro-2-hexyl-1,2-thiazolidin-3-one (CID 172817803) is 5-chloro-2-hexyl-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-chloro-2-hexyl-1,2-thiazolidin-3-one?
The canonical SMILES for 5-chloro-2-hexyl-1,2-thiazolidin-3-one is CCCCCCN1SC(Cl)CC1=O.
What is the InChIKey of 5-chloro-2-hexyl-1,2-thiazolidin-3-one?
The InChIKey is TUQQNBLVQXBDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-2-3-4-5-6-11-9(12)7-8(10)13-11/h8H,2-7H2,1H3.
What are the key properties of 5-chloro-2-hexyl-1,2-thiazolidin-3-one?
5-chloro-2-hexyl-1,2-thiazolidin-3-one has a molecular weight of 221.75 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hexyl-1,2-thiazolidin-3-one is sourced from PubChem (CID 172817803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).