S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate

C15H22O2S2 — CID 143667740

IUPACS-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
SMILESCCOSC[C@@H](C)CCCSC(=O)c1ccccc1
InChIInChI=1S/C15H22O2S2/c1-3-17-19-12-13(2)8-7-11-18-15(16)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyAQLSBAAHQCXQAP-ZDUSSCGKSA-N
MW298.47 g/mol
LogP4.66
Rot. Bonds9

About S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate

S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate (PubChem CID 143667740) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
PubChem CID143667740
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC NameS-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
SMILESCCOSC[C@@H](C)CCCSC(=O)c1ccccc1
InChIInChI=1S/C15H22O2S2/c1-3-17-19-12-13(2)8-7-11-18-15(16)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyAQLSBAAHQCXQAP-ZDUSSCGKSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23432719
S-decyl benzenecarbothioate
CID 11616108
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CID 59365618
S-ethoxy benzenecarbothioate
CID 24974062
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
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CID 122231048
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CID 163114376
[(2S)-pentan-2-yl] benzoate
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CID 100952637

Frequently Asked Questions

What is the IUPAC name of S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate?
The IUPAC name of S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate (CID 143667740) is S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate.
What is the SMILES notation for S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate?
The canonical SMILES for S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate is CCOSC[C@@H](C)CCCSC(=O)c1ccccc1.
What is the InChIKey of S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate?
The InChIKey is AQLSBAAHQCXQAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2S2/c1-3-17-19-12-13(2)8-7-11-18-15(16)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate?
S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate has a molecular weight of 298.47 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate is sourced from PubChem (CID 143667740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).