O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate

C13H23NO3S2 — CID 43828188

IUPACO-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
SMILESCCCCCCCCOC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO3S2/c1-2-3-4-5-6-7-9-17-13(18)14-12-8-10-19(15,16)11-12/h8H,2-7,9-11H2,1H3,(H,14,18)
InChIKeyGCONSYKRNGEVJC-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.55
Rot. Bonds8

About O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate

O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate (PubChem CID 43828188) has the molecular formula C13H23NO3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
PubChem CID43828188
Molecular FormulaC13H23NO3S2
Molecular Weight305.47 g/mol
Exact Mass305.11
IUPAC NameO-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
SMILESCCCCCCCCOC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO3S2/c1-2-3-4-5-6-7-9-17-13(18)14-12-8-10-19(15,16)11-12/h8H,2-7,9-11H2,1H3,(H,14,18)
InChIKeyGCONSYKRNGEVJC-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43827409
heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate
CID 43828197
O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43827664
O-undecyl N-methylcarbamothioate
CID 3037483
O-heptyl N-methylcarbamothioate
CID 122425095
O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566870
O-decyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 43828264
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
O-dodecyl N-butylcarbamothioate
CID 3004093
methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate
CID 22116537
O-butyl N-octylcarbamothioate
CID 3037485

Frequently Asked Questions

What is the IUPAC name of O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate (CID 43828188) is O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate is CCCCCCCCOC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is GCONSYKRNGEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S2/c1-2-3-4-5-6-7-9-17-13(18)14-12-8-10-19(15,16)11-12/h8H,2-7,9-11H2,1H3,(H,14,18).
What are the key properties of O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 305.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 43828188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).