S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate

C9H17NO2S — CID 59880553

IUPACS-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate
SMILESCCSC(=O)N[C@H](C=O)C(C)(C)C
InChIInChI=1S/C9H17NO2S/c1-5-13-8(12)10-7(6-11)9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m1/s1
InChIKeyMNVCKDPPGOQACG-SSDOTTSWSA-N
MW203.31 g/mol
LogP2.06
Rot. Bonds3

About S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate

S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate (PubChem CID 59880553) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate
PubChem CID59880553
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate
SMILESCCSC(=O)N[C@H](C=O)C(C)(C)C
InChIInChI=1S/C9H17NO2S/c1-5-13-8(12)10-7(6-11)9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m1/s1
InChIKeyMNVCKDPPGOQACG-SSDOTTSWSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3,3-dimethyl-1-oxobutan-2-yl)carbamate
CID 91015345
[3-[[(2R)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 87561975
N-(3,3-dimethyl-1-oxopentan-2-yl)acetamide
CID 142109674
3,3-dimethyl-2-[1-(2-oxoethylamino)ethenylamino]butanal
CID 143352660
N-(3,3-dimethyl-1-oxobutan-2-yl)-1-fluorocyclopropane-1-carboxamide
CID 162747705
S-ethyl N-[1-(dimethylamino)propyl]carbamothioate
CID 23619587
cyclopentyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59880557
N-(3,3-dimethyl-1-oxobutan-2-yl)-1-methylpiperidine-4-carboxamide
CID 174668972
N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide
CID 163291725
CID 149334192
CID 149334192
N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 142990533
methyl 2-ethylsulfanylcarbonyloxy-2-methylpropanoate
CID 166094811

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate?
The IUPAC name of S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate (CID 59880553) is S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate.
What is the SMILES notation for S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate?
The canonical SMILES for S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate is CCSC(=O)N[C@H](C=O)C(C)(C)C.
What is the InChIKey of S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate?
The InChIKey is MNVCKDPPGOQACG-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-5-13-8(12)10-7(6-11)9(2,3)4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m1/s1.
What are the key properties of S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate?
S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate has a molecular weight of 203.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamothioate is sourced from PubChem (CID 59880553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).