S-(4-heptylphenyl) 4-heptylbenzenecarbothioate

C27H38OS — CID 86014227

IUPACS-(4-heptylphenyl) 4-heptylbenzenecarbothioate
SMILESCCCCCCCc1ccc(SC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H38OS/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,3-14H2,1-2H3
InChIKeyCRANMOOOSWFHLY-UHFFFAOYSA-N
MW410.67 g/mol
LogP8.64
Rot. Bonds14

About S-(4-heptylphenyl) 4-heptylbenzenecarbothioate

S-(4-heptylphenyl) 4-heptylbenzenecarbothioate (PubChem CID 86014227) has the molecular formula C27H38OS and a molecular weight of 410.67 g/mol. Its IUPAC name is S-(4-heptylphenyl) 4-heptylbenzenecarbothioate.

Molecular Properties

Compound NameS-(4-heptylphenyl) 4-heptylbenzenecarbothioate
PubChem CID86014227
Molecular FormulaC27H38OS
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC NameS-(4-heptylphenyl) 4-heptylbenzenecarbothioate
SMILESCCCCCCCc1ccc(SC(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H38OS/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,3-14H2,1-2H3
InChIKeyCRANMOOOSWFHLY-UHFFFAOYSA-N
XLogP8.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 58.64
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'}

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Related Compounds

S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
S-phenyl 4-propylbenzenecarbothioate
CID 139896746
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-pentylbenzoyl bromide
CID 87349955
(4-hexylphenyl) carbamodithioate
CID 174477141
sodium 4-decylbenzoate
CID 68743346
4-octylbenzamide;hydrochloride
CID 131740255
2-(4-decylphenyl)sulfanylacetic acid
CID 139931899
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543

Frequently Asked Questions

What is the IUPAC name of S-(4-heptylphenyl) 4-heptylbenzenecarbothioate?
The IUPAC name of S-(4-heptylphenyl) 4-heptylbenzenecarbothioate (CID 86014227) is S-(4-heptylphenyl) 4-heptylbenzenecarbothioate.
What is the SMILES notation for S-(4-heptylphenyl) 4-heptylbenzenecarbothioate?
The canonical SMILES for S-(4-heptylphenyl) 4-heptylbenzenecarbothioate is CCCCCCCc1ccc(SC(=O)c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of S-(4-heptylphenyl) 4-heptylbenzenecarbothioate?
The InChIKey is CRANMOOOSWFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38OS/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,3-14H2,1-2H3.
What are the key properties of S-(4-heptylphenyl) 4-heptylbenzenecarbothioate?
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate has a molecular weight of 410.67 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-heptylphenyl) 4-heptylbenzenecarbothioate is sourced from PubChem (CID 86014227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).