S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate

C27H34OS — CID 102208817

IUPACS-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
SMILESCCCCCC#Cc1ccc(SC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H34OS/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-11,13H2,1-2H3
InChIKeyKEQGPVBFEDDCDA-UHFFFAOYSA-N
MW406.64 g/mol
LogP8.06
Rot. Bonds11

About S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate

S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate (PubChem CID 102208817) has the molecular formula C27H34OS and a molecular weight of 406.64 g/mol. Its IUPAC name is S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate.

Molecular Properties

Compound NameS-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
PubChem CID102208817
Molecular FormulaC27H34OS
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC NameS-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
SMILESCCCCCC#Cc1ccc(SC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H34OS/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-11,13H2,1-2H3
InChIKeyKEQGPVBFEDDCDA-UHFFFAOYSA-N
XLogP8.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 58.06
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
S-phenyl 4-propylbenzenecarbothioate
CID 139896746
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate?
The IUPAC name of S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate (CID 102208817) is S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate.
What is the SMILES notation for S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate?
The canonical SMILES for S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate is CCCCCC#Cc1ccc(SC(=O)c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate?
The InChIKey is KEQGPVBFEDDCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34OS/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-11,13H2,1-2H3.
What are the key properties of S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate?
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate has a molecular weight of 406.64 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate is sourced from PubChem (CID 102208817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).