cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate

C8H14OS — CID 134964598

IUPACcis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate
SMILESCCSC(=O)[C@@H]1C[C@H]1CC
InChIInChI=1S/C8H14OS/c1-3-6-5-7(6)8(9)10-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyJPWAMFZULBQDGQ-RNFRBKRXSA-N
MW158.27 g/mol
LogP2.31
Rot. Bonds3

About cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate

cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate (PubChem CID 134964598) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate.

Molecular Properties

Compound Namecis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate
PubChem CID134964598
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Namecis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate
SMILESCCSC(=O)[C@@H]1C[C@H]1CC
InChIInChI=1S/C8H14OS/c1-3-6-5-7(6)8(9)10-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyJPWAMFZULBQDGQ-RNFRBKRXSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 3,5,5-trimethylhexanethioate
CID 480024
(4S)-3-ethylsulfanyl-4-methylhexan-2-one
CID 140159014
(4S)-4-methyl-3-propan-2-ylsulfanylhexan-2-one
CID 140159023
(4S)-4-methyl-3-propylsulfanylhexan-2-one
CID 140159032
S-ethyl (3R)-3-methylhexanethioate
CID 11401062
6-Ethylsulfanyl-3-methylhexan-2-one
CID 12668624
7-Ethylsulfanyl-3-methylheptan-2-one
CID 12668630
cis-S-ethyl (1R,2R)-2-hexylcyclopropane-1-carbothioate
CID 49836565
S-ethyl (3R)-3-methylheptanethioate
CID 101745939
S-ethyl (3R)-3-ethylhexanethioate
CID 101745948
4-Butylthiolan-2-one
CID 11008199
2(3H)-Thiophenone, 3-butyldihydro-
CID 12289500

Frequently Asked Questions

What is the IUPAC name of cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate?
The IUPAC name of cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate (CID 134964598) is cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate.
What is the SMILES notation for cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate?
The canonical SMILES for cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate is CCSC(=O)[C@@H]1C[C@H]1CC.
What is the InChIKey of cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate?
The InChIKey is JPWAMFZULBQDGQ-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-6-5-7(6)8(9)10-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate?
cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate has a molecular weight of 158.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-S-ethyl (1R,2R)-2-ethylcyclopropane-1-carbothioate is sourced from PubChem (CID 134964598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).