2-(2-hexyldecyl)benzenecarbothioyl chloride

C23H37ClS — CID 139709721

IUPAC2-(2-hexyldecyl)benzenecarbothioyl chloride
SMILESCCCCCCCCC(CCCCCC)Cc1ccccc1C(=S)Cl
InChIInChI=1S/C23H37ClS/c1-3-5-7-9-10-12-16-20(15-11-8-6-4-2)19-21-17-13-14-18-22(21)23(24)25/h13-14,17-18,20H,3-12,15-16,19H2,1-2H3
InChIKeyDPMQYEUAOCBHBL-UHFFFAOYSA-N
MW381.07 g/mol
LogP8.48
Rot. Bonds15

About 2-(2-hexyldecyl)benzenecarbothioyl chloride

2-(2-hexyldecyl)benzenecarbothioyl chloride (PubChem CID 139709721) has the molecular formula C23H37ClS and a molecular weight of 381.07 g/mol. Its IUPAC name is 2-(2-hexyldecyl)benzenecarbothioyl chloride.

Molecular Properties

Compound Name2-(2-hexyldecyl)benzenecarbothioyl chloride
PubChem CID139709721
Molecular FormulaC23H37ClS
Molecular Weight381.07 g/mol
Exact Mass380.23
IUPAC Name2-(2-hexyldecyl)benzenecarbothioyl chloride
SMILESCCCCCCCCC(CCCCCC)Cc1ccccc1C(=S)Cl
InChIInChI=1S/C23H37ClS/c1-3-5-7-9-10-12-16-20(15-11-8-6-4-2)19-21-17-13-14-18-22(21)23(24)25/h13-14,17-18,20H,3-12,15-16,19H2,1-2H3
InChIKeyDPMQYEUAOCBHBL-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.07
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbenzenecarbothioyl chloride
CID 23333077
2-(2-hexyl-5-propylundecyl)benzenethiol
CID 173386927
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
2-hexyldecyl 2-ethylbenzoate
CID 139434549
[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
CID 150964075
2-benzyloctadecan-1-ol
CID 67814123
2-(2-butylheptyl)benzonitrile
CID 91416269
2-[(2-chlorophenyl)methyl]heptan-1-amine
CID 63497774
2-[(2-chlorophenyl)methyl]-N-methylundecan-1-amine
CID 63521234
4-(2-octyldodecyl)pyridine-3-carboxylic acid
CID 23053579
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyldecyl)benzenecarbothioyl chloride?
The IUPAC name of 2-(2-hexyldecyl)benzenecarbothioyl chloride (CID 139709721) is 2-(2-hexyldecyl)benzenecarbothioyl chloride.
What is the SMILES notation for 2-(2-hexyldecyl)benzenecarbothioyl chloride?
The canonical SMILES for 2-(2-hexyldecyl)benzenecarbothioyl chloride is CCCCCCCCC(CCCCCC)Cc1ccccc1C(=S)Cl.
What is the InChIKey of 2-(2-hexyldecyl)benzenecarbothioyl chloride?
The InChIKey is DPMQYEUAOCBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClS/c1-3-5-7-9-10-12-16-20(15-11-8-6-4-2)19-21-17-13-14-18-22(21)23(24)25/h13-14,17-18,20H,3-12,15-16,19H2,1-2H3.
What are the key properties of 2-(2-hexyldecyl)benzenecarbothioyl chloride?
2-(2-hexyldecyl)benzenecarbothioyl chloride has a molecular weight of 381.07 g/mol, XLogP of 8.48, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexyldecyl)benzenecarbothioyl chloride is sourced from PubChem (CID 139709721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).