10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate

C16H26N2O2S3 — CID 139686748

IUPAC10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C16H26N2O2S3/c1-13(2)14(19)20-11-9-7-5-3-4-6-8-10-12-22-16-18-17-15(21)23-16/h1,3-12H2,2H3,(H,17,21)
InChIKeyHAMYFDMSHSOHLV-UHFFFAOYSA-N
MW374.60 g/mol
LogP5.53
Rot. Bonds13

About 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate

10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate (PubChem CID 139686748) has the molecular formula C16H26N2O2S3 and a molecular weight of 374.60 g/mol. Its IUPAC name is 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
PubChem CID139686748
Molecular FormulaC16H26N2O2S3
Molecular Weight374.60 g/mol
Exact Mass374.12
IUPAC Name10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C16H26N2O2S3/c1-13(2)14(19)20-11-9-7-5-3-4-6-8-10-12-22-16-18-17-15(21)23-16/h1,3-12H2,2H3,(H,17,21)
InChIKeyHAMYFDMSHSOHLV-UHFFFAOYSA-N
XLogP5.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
5-thiocyanatopentyl 2-methylprop-2-enoate
CID 15153832
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
10-phosphanyldecyl 2-methylprop-2-enoate
CID 174956599
4-heptylsulfanylbutyl 2-methylprop-2-enoate
CID 165355535
2-fluoroethyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
CID 118215254
octatetracontyl 2-methylprop-2-enoate
CID 141233444
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189

Frequently Asked Questions

What is the IUPAC name of 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate?
The IUPAC name of 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate (CID 139686748) is 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate.
What is the SMILES notation for 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate?
The canonical SMILES for 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate?
The InChIKey is HAMYFDMSHSOHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S3/c1-13(2)14(19)20-11-9-7-5-3-4-6-8-10-12-22-16-18-17-15(21)23-16/h1,3-12H2,2H3,(H,17,21).
What are the key properties of 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate?
10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate has a molecular weight of 374.60 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate is sourced from PubChem (CID 139686748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).