2-chloro-4-octan-2-yloxybenzenecarbothioamide

C15H22ClNOS — CID 55222917

IUPAC2-chloro-4-octan-2-yloxybenzenecarbothioamide
SMILESCCCCCCC(C)Oc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H22ClNOS/c1-3-4-5-6-7-11(2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11H,3-7H2,1-2H3,(H2,17,19)
InChIKeyLZZNSJLFYDCWKP-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.71
Rot. Bonds8

About 2-chloro-4-octan-2-yloxybenzenecarbothioamide

2-chloro-4-octan-2-yloxybenzenecarbothioamide (PubChem CID 55222917) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-4-octan-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-octan-2-yloxybenzenecarbothioamide
PubChem CID55222917
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name2-chloro-4-octan-2-yloxybenzenecarbothioamide
SMILESCCCCCCC(C)Oc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H22ClNOS/c1-3-4-5-6-7-11(2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11H,3-7H2,1-2H3,(H2,17,19)
InChIKeyLZZNSJLFYDCWKP-UHFFFAOYSA-N
XLogP4.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-octan-2-yloxypyridine-2-carbothioamide
CID 55155513
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide
CID 102724136
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 102724132
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-octan-2-yloxybenzenecarbothioamide?
The IUPAC name of 2-chloro-4-octan-2-yloxybenzenecarbothioamide (CID 55222917) is 2-chloro-4-octan-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-octan-2-yloxybenzenecarbothioamide?
The canonical SMILES for 2-chloro-4-octan-2-yloxybenzenecarbothioamide is CCCCCCC(C)Oc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-octan-2-yloxybenzenecarbothioamide?
The InChIKey is LZZNSJLFYDCWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-3-4-5-6-7-11(2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11H,3-7H2,1-2H3,(H2,17,19).
What are the key properties of 2-chloro-4-octan-2-yloxybenzenecarbothioamide?
2-chloro-4-octan-2-yloxybenzenecarbothioamide has a molecular weight of 299.87 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-octan-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 55222917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).