S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate

C11H11NOS — CID 98538894

IUPACS-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate
SMILESC=C/C=C\NC(=O)Sc1ccccc1
InChIInChI=1S/C11H11NOS/c1-2-3-9-12-11(13)14-10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13)/b9-3-
InChIKeyWBOLGJRDTSSVSA-OQFOIZHKSA-N
MW205.28 g/mol
LogP3.19
Rot. Bonds3

About S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate

S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate (PubChem CID 98538894) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate
PubChem CID98538894
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC NameS-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate
SMILESC=C/C=C\NC(=O)Sc1ccccc1
InChIInChI=1S/C11H11NOS/c1-2-3-9-12-11(13)14-10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13)/b9-3-
InChIKeyWBOLGJRDTSSVSA-OQFOIZHKSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl prop-2-enethioate
CID 10940854
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
[(1Z)-buta-1,3-dienyl]sulfanylbenzene
CID 5367968
S-phenyl pent-4-enethioate
CID 132539116
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate
CID 11758882
methyl phenylsulfanylformate
CID 10241190
bromozinc(1+);penta-2,4-dienylsulfanylbenzene
CID 71341795
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
The IUPAC name of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate (CID 98538894) is S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate.
What is the SMILES notation for S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
The canonical SMILES for S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate is C=C/C=C\NC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
The InChIKey is WBOLGJRDTSSVSA-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H11NOS/c1-2-3-9-12-11(13)14-10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13)/b9-3-.
What are the key properties of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate has a molecular weight of 205.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate is sourced from PubChem (CID 98538894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).