methyl (Z)-4-(thian-2-yl)but-2-enoate

C10H16O2S — CID 117266207

IUPACmethyl (Z)-4-(thian-2-yl)but-2-enoate
SMILESCOC(=O)/C=C\CC1CCCCS1
InChIInChI=1S/C10H16O2S/c1-12-10(11)7-4-6-9-5-2-3-8-13-9/h4,7,9H,2-3,5-6,8H2,1H3/b7-4-
InChIKeyCHISWCUIEJXRBF-DAXSKMNVSA-N
MW200.30 g/mol
LogP2.39
Rot. Bonds3

About methyl (Z)-4-(thian-2-yl)but-2-enoate

methyl (Z)-4-(thian-2-yl)but-2-enoate (PubChem CID 117266207) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is methyl (Z)-4-(thian-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(thian-2-yl)but-2-enoate
PubChem CID117266207
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Namemethyl (Z)-4-(thian-2-yl)but-2-enoate
SMILESCOC(=O)/C=C\CC1CCCCS1
InChIInChI=1S/C10H16O2S/c1-12-10(11)7-4-6-9-5-2-3-8-13-9/h4,7,9H,2-3,5-6,8H2,1H3/b7-4-
InChIKeyCHISWCUIEJXRBF-DAXSKMNVSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(thian-2-yl)acetate
CID 89356872
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
methyl (Z)-4-(1-methylpiperidin-4-yl)but-2-enoate
CID 117266148
methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
CID 80600200
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
(Z)-5-(thiolan-2-yl)pent-3-en-1-ol
CID 117267677
methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate
CID 154876830
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
CID 97052799
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
CID 142476100
CID 142476100
5-bromo-N-(thian-2-ylmethyl)pentanamide
CID 107910332
methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(thian-2-yl)but-2-enoate?
The IUPAC name of methyl (Z)-4-(thian-2-yl)but-2-enoate (CID 117266207) is methyl (Z)-4-(thian-2-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(thian-2-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(thian-2-yl)but-2-enoate is COC(=O)/C=C\CC1CCCCS1.
What is the InChIKey of methyl (Z)-4-(thian-2-yl)but-2-enoate?
The InChIKey is CHISWCUIEJXRBF-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H16O2S/c1-12-10(11)7-4-6-9-5-2-3-8-13-9/h4,7,9H,2-3,5-6,8H2,1H3/b7-4-.
What are the key properties of methyl (Z)-4-(thian-2-yl)but-2-enoate?
methyl (Z)-4-(thian-2-yl)but-2-enoate has a molecular weight of 200.30 g/mol, XLogP of 2.39, 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-2-yl)but-2-enoate is sourced from PubChem (CID 117266207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).