4-hexoxybenzenecarbothioic S-acid

C13H18O2S — CID 54321336

IUPAC4-hexoxybenzenecarbothioic S-acid
SMILESCCCCCCOc1ccc(C(=O)S)cc1
InChIInChI=1S/C13H18O2S/c1-2-3-4-5-10-15-12-8-6-11(7-9-12)13(14)16/h6-9H,2-5,10H2,1H3,(H,14,16)
InChIKeySRWVQVODSQHERA-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.72
Rot. Bonds7

About 4-hexoxybenzenecarbothioic S-acid

4-hexoxybenzenecarbothioic S-acid (PubChem CID 54321336) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-hexoxybenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-hexoxybenzenecarbothioic S-acid
PubChem CID54321336
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-hexoxybenzenecarbothioic S-acid
SMILESCCCCCCOc1ccc(C(=O)S)cc1
InChIInChI=1S/C13H18O2S/c1-2-3-4-5-10-15-12-8-6-11(7-9-12)13(14)16/h6-9H,2-5,10H2,1H3,(H,14,16)
InChIKeySRWVQVODSQHERA-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-octoxybenzenecarbothioic S-acid
CID 54199647
ethane;4-octoxybenzoic acid
CID 144740890
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of 4-hexoxybenzenecarbothioic S-acid?
The IUPAC name of 4-hexoxybenzenecarbothioic S-acid (CID 54321336) is 4-hexoxybenzenecarbothioic S-acid.
What is the SMILES notation for 4-hexoxybenzenecarbothioic S-acid?
The canonical SMILES for 4-hexoxybenzenecarbothioic S-acid is CCCCCCOc1ccc(C(=O)S)cc1.
What is the InChIKey of 4-hexoxybenzenecarbothioic S-acid?
The InChIKey is SRWVQVODSQHERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-4-5-10-15-12-8-6-11(7-9-12)13(14)16/h6-9H,2-5,10H2,1H3,(H,14,16).
What are the key properties of 4-hexoxybenzenecarbothioic S-acid?
4-hexoxybenzenecarbothioic S-acid has a molecular weight of 238.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxybenzenecarbothioic S-acid is sourced from PubChem (CID 54321336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).