6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid

C20H28O2S2 — CID 101375243

IUPAC6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid
SMILESO=C(O)CCCCC(CCSCC1C=CC=C1)SCC1C=CC=C1
InChIInChI=1S/C20H28O2S2/c21-20(22)12-6-5-11-19(24-16-18-9-3-4-10-18)13-14-23-15-17-7-1-2-8-17/h1-4,7-10,17-19H,5-6,11-16H2,(H,21,22)
InChIKeyBHVXAKCTTWNVMU-UHFFFAOYSA-N
MW364.58 g/mol
LogP5.34
Rot. Bonds13

About 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid

6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid (PubChem CID 101375243) has the molecular formula C20H28O2S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid.

Molecular Properties

Compound Name6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid
PubChem CID101375243
Molecular FormulaC20H28O2S2
Molecular Weight364.58 g/mol
Exact Mass364.15
IUPAC Name6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid
SMILESO=C(O)CCCCC(CCSCC1C=CC=C1)SCC1C=CC=C1
InChIInChI=1S/C20H28O2S2/c21-20(22)12-6-5-11-19(24-16-18-9-3-4-10-18)13-14-23-15-17-7-1-2-8-17/h1-4,7-10,17-19H,5-6,11-16H2,(H,21,22)
InChIKeyBHVXAKCTTWNVMU-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
CID 155578841
CID 155578841
6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane
CID 158219996
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
14-methylsulfanyldocosanoic acid
CID 134128397
6-benzylsulfanyl-8-[dihydroxy(phenyl)methyl]sulfanyloctanoic acid
CID 155578732
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid?
The IUPAC name of 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid (CID 101375243) is 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid.
What is the SMILES notation for 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid?
The canonical SMILES for 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid is O=C(O)CCCCC(CCSCC1C=CC=C1)SCC1C=CC=C1.
What is the InChIKey of 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid?
The InChIKey is BHVXAKCTTWNVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S2/c21-20(22)12-6-5-11-19(24-16-18-9-3-4-10-18)13-14-23-15-17-7-1-2-8-17/h1-4,7-10,17-19H,5-6,11-16H2,(H,21,22).
What are the key properties of 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid?
6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid has a molecular weight of 364.58 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid is sourced from PubChem (CID 101375243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).