S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate

C19H28OS2 — CID 59745362

IUPACS-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate
SMILESCCSC1CC2CC1C1C3CC(C4CC(SC(C)=O)CC43)C21
InChIInChI=1S/C19H28OS2/c1-3-21-17-5-10-4-16(17)19-15-8-14(18(10)19)12-6-11(7-13(12)15)22-9(2)20/h10-19H,3-8H2,1-2H3
InChIKeySZKRZADMIGWDNS-UHFFFAOYSA-N
MW336.57 g/mol
LogP4.70
Rot. Bonds3

About S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate

S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate (PubChem CID 59745362) has the molecular formula C19H28OS2 and a molecular weight of 336.57 g/mol. Its IUPAC name is S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate.

Molecular Properties

Compound NameS-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate
PubChem CID59745362
Molecular FormulaC19H28OS2
Molecular Weight336.57 g/mol
Exact Mass336.16
IUPAC NameS-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate
SMILESCCSC1CC2CC1C1C3CC(C4CC(SC(C)=O)CC43)C21
InChIInChI=1S/C19H28OS2/c1-3-21-17-5-10-4-16(17)19-15-8-14(18(10)19)12-6-11(7-13(12)15)22-9(2)20/h10-19H,3-8H2,1-2H3
InChIKeySZKRZADMIGWDNS-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate
CID 59745367
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)acetic acid
CID 122451932
2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 170373483
S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
CID 59745397
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91445554
S-cyclobutyl ethanethioate
CID 91113271
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol
CID 143123686
2-[4-(2-hydroxyethyl)-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl]ethanol
CID 126608083

Frequently Asked Questions

What is the IUPAC name of S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate?
The IUPAC name of S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate (CID 59745362) is S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate.
What is the SMILES notation for S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate?
The canonical SMILES for S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate is CCSC1CC2CC1C1C3CC(C4CC(SC(C)=O)CC43)C21.
What is the InChIKey of S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate?
The InChIKey is SZKRZADMIGWDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS2/c1-3-21-17-5-10-4-16(17)19-15-8-14(18(10)19)12-6-11(7-13(12)15)22-9(2)20/h10-19H,3-8H2,1-2H3.
What are the key properties of S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate?
S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate has a molecular weight of 336.57 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate is sourced from PubChem (CID 59745362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).