S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate

C13H17NOS — CID 46854146

IUPACS-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate
SMILESC=C[C@@H](CCC)SC(=O)Nc1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-8-12(4-2)16-13(15)14-11-9-6-5-7-10-11/h4-7,9-10,12H,2-3,8H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyBJSQEGCBJDGXAJ-LBPRGKRZSA-N
MW235.35 g/mol
LogP4.31
Rot. Bonds5

About S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate

S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate (PubChem CID 46854146) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate.

Molecular Properties

Compound NameS-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate
PubChem CID46854146
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameS-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate
SMILESC=C[C@@H](CCC)SC(=O)Nc1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-8-12(4-2)16-13(15)14-11-9-6-5-7-10-11/h4-7,9-10,12H,2-3,8H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyBJSQEGCBJDGXAJ-LBPRGKRZSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-ethenyl-2-methyl-N-phenylhexanamide
CID 14175926
2-methyl-N-phenylpentanamide
CID 4627801
2-bromo-N-phenylpentanamide
CID 56980184
S-(5-phenylpent-1-en-3-yl) ethanethioate
CID 15536305
S-(phenylcarbamoyl) ethanethioate
CID 130006234
(2R)-2-methoxy-N-phenylpentanamide
CID 70193042
S-heptyl N-phenylcarbamothioate
CID 118643411
2-(pentan-2-ylamino)-N-phenylpropanamide
CID 43083650
S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
CID 58663793
(2S)-2-anilinopentanoic acid
CID 22847649
2-tert-butyl-N-phenylheptanamide
CID 67683128
N-phenylpentacosanamide
CID 19025260

Frequently Asked Questions

What is the IUPAC name of S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate?
The IUPAC name of S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate (CID 46854146) is S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate.
What is the SMILES notation for S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate?
The canonical SMILES for S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate is C=C[C@@H](CCC)SC(=O)Nc1ccccc1.
What is the InChIKey of S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate?
The InChIKey is BJSQEGCBJDGXAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-8-12(4-2)16-13(15)14-11-9-6-5-7-10-11/h4-7,9-10,12H,2-3,8H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate?
S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate has a molecular weight of 235.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R)-hex-1-en-3-yl] N-phenylcarbamothioate is sourced from PubChem (CID 46854146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).