S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate

C22H36O3S — CID 88603394

IUPACS-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate
SMILESCCCCCCCCCO[C@@H](C)c1cccc(C(=O)SCCCC)c1O
InChIInChI=1S/C22H36O3S/c1-4-6-8-9-10-11-12-16-25-18(3)19-14-13-15-20(21(19)23)22(24)26-17-7-5-2/h13-15,18,23H,4-12,16-17H2,1-3H3/t18-/m0/s1
InChIKeySYIINWKTDGJZRY-SFHVURJKSA-N
MW380.59 g/mol
LogP6.89
Rot. Bonds14

About S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate

S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate (PubChem CID 88603394) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate.

Molecular Properties

Compound NameS-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate
PubChem CID88603394
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC NameS-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate
SMILESCCCCCCCCCO[C@@H](C)c1cccc(C(=O)SCCCC)c1O
InChIInChI=1S/C22H36O3S/c1-4-6-8-9-10-11-12-16-25-18(3)19-14-13-15-20(21(19)23)22(24)26-17-7-5-2/h13-15,18,23H,4-12,16-17H2,1-3H3/t18-/m0/s1
InChIKeySYIINWKTDGJZRY-SFHVURJKSA-N
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate
CID 88603395
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
S-decyl benzenecarbothioate
CID 11616108
tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite
CID 87744886
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
2,3-bis(dihexoxymethyl)phenol
CID 151229465
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498454
2-hydroxy-3-(1-nitropentadecyl)benzoic acid
CID 87490831
3,4-bis(1-pentadecoxyethyl)thiophene
CID 21200067
1-pentoxyethylbenzene;hydrate
CID 174634303
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125

Frequently Asked Questions

What is the IUPAC name of S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate?
The IUPAC name of S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate (CID 88603394) is S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate.
What is the SMILES notation for S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate?
The canonical SMILES for S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate is CCCCCCCCCO[C@@H](C)c1cccc(C(=O)SCCCC)c1O.
What is the InChIKey of S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate?
The InChIKey is SYIINWKTDGJZRY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36O3S/c1-4-6-8-9-10-11-12-16-25-18(3)19-14-13-15-20(21(19)23)22(24)26-17-7-5-2/h13-15,18,23H,4-12,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate?
S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate has a molecular weight of 380.59 g/mol, XLogP of 6.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate is sourced from PubChem (CID 88603394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).