methyl (Z)-4-(thian-4-yl)but-3-enoate

C10H16O2S — CID 117267379

IUPACmethyl (Z)-4-(thian-4-yl)but-3-enoate
SMILESCOC(=O)C/C=C\C1CCSCC1
InChIInChI=1S/C10H16O2S/c1-12-10(11)4-2-3-9-5-7-13-8-6-9/h2-3,9H,4-8H2,1H3/b3-2-
InChIKeyKEZRWPNWVYITBI-IHWYPQMZSA-N
MW200.30 g/mol
LogP2.25
Rot. Bonds3

About methyl (Z)-4-(thian-4-yl)but-3-enoate

methyl (Z)-4-(thian-4-yl)but-3-enoate (PubChem CID 117267379) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is methyl (Z)-4-(thian-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(thian-4-yl)but-3-enoate
PubChem CID117267379
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Namemethyl (Z)-4-(thian-4-yl)but-3-enoate
SMILESCOC(=O)C/C=C\C1CCSCC1
InChIInChI=1S/C10H16O2S/c1-12-10(11)4-2-3-9-5-7-13-8-6-9/h2-3,9H,4-8H2,1H3/b3-2-
InChIKeyKEZRWPNWVYITBI-IHWYPQMZSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[3-[(E)-but-1-enyl]cyclopentyl]but-3-enoate
CID 153475100
methyl (Z)-4-(1-propan-2-ylpiperidin-4-yl)but-3-enoate
CID 117267386
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
CID 101139160
methyl (Z)-4-(oxan-2-yl)but-3-enoate
CID 117267638
1-(thian-4-yl)pent-1-en-3-one
CID 57285232
methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
methyl 2-(3-aminothian-4-yl)acetate
CID 84662262
methyl 2-[(3R,4S)-4-aminothian-3-yl]acetate
CID 105443914
methyl 6-bromohex-3-enoate
CID 54416291

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(thian-4-yl)but-3-enoate?
The IUPAC name of methyl (Z)-4-(thian-4-yl)but-3-enoate (CID 117267379) is methyl (Z)-4-(thian-4-yl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-(thian-4-yl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-(thian-4-yl)but-3-enoate is COC(=O)C/C=C\C1CCSCC1.
What is the InChIKey of methyl (Z)-4-(thian-4-yl)but-3-enoate?
The InChIKey is KEZRWPNWVYITBI-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H16O2S/c1-12-10(11)4-2-3-9-5-7-13-8-6-9/h2-3,9H,4-8H2,1H3/b3-2-.
What are the key properties of methyl (Z)-4-(thian-4-yl)but-3-enoate?
methyl (Z)-4-(thian-4-yl)but-3-enoate has a molecular weight of 200.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(thian-4-yl)but-3-enoate is sourced from PubChem (CID 117267379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).