2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide

C24H38ClNOS2 — CID 21403972

IUPAC2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide
SMILESCCCCCCc1cccc(CCCCCC)c1N(CC1SCCS1)C(=O)CCl
InChIInChI=1S/C24H38ClNOS2/c1-3-5-7-9-12-20-14-11-15-21(13-10-8-6-4-2)24(20)26(22(27)18-25)19-23-28-16-17-29-23/h11,14-15,23H,3-10,12-13,16-19H2,1-2H3
InChIKeyDELRLVUFEXYJRP-UHFFFAOYSA-N
MW456.16 g/mol
LogP7.31
Rot. Bonds14

About 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide

2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide (PubChem CID 21403972) has the molecular formula C24H38ClNOS2 and a molecular weight of 456.16 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide
PubChem CID21403972
Molecular FormulaC24H38ClNOS2
Molecular Weight456.16 g/mol
Exact Mass455.21
IUPAC Name2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide
SMILESCCCCCCc1cccc(CCCCCC)c1N(CC1SCCS1)C(=O)CCl
InChIInChI=1S/C24H38ClNOS2/c1-3-5-7-9-12-20-14-11-15-21(13-10-8-6-4-2)24(20)26(22(27)18-25)19-23-28-16-17-29-23/h11,14-15,23H,3-10,12-13,16-19H2,1-2H3
InChIKeyDELRLVUFEXYJRP-UHFFFAOYSA-N
XLogP7.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.16
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide
CID 21403924
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-chloro-N-(2,6-diethylphenyl)-N-[2-(1,3-dithiolan-2-yl)ethyl]propanamide
CID 88825504
carbonic acid;bis(2-nonylphenol)
CID 69221300
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
N-(2-butoxyiminoethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide
CID 88710767
2-dodecylphenol
CID 160834917
formaldehyde;2-octadecylphenol
CID 67830879
formaldehyde;2-nonylphenol;2-octylphenol
CID 175344349
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide (CID 21403972) is 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide is CCCCCCc1cccc(CCCCCC)c1N(CC1SCCS1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide?
The InChIKey is DELRLVUFEXYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClNOS2/c1-3-5-7-9-12-20-14-11-15-21(13-10-8-6-4-2)24(20)26(22(27)18-25)19-23-28-16-17-29-23/h11,14-15,23H,3-10,12-13,16-19H2,1-2H3.
What are the key properties of 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide?
2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide has a molecular weight of 456.16 g/mol, XLogP of 7.31, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dihexylphenyl)-N-(1,3-dithiolan-2-ylmethyl)acetamide is sourced from PubChem (CID 21403972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).