2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid

C10H16O2S — CID 155017990

IUPAC2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid
SMILESC=C1C(CC)CSC[C@H]1CC(=O)O
InChIInChI=1S/C10H16O2S/c1-3-8-5-13-6-9(7(8)2)4-10(11)12/h8-9H,2-6H2,1H3,(H,11,12)/t8?,9-/m1/s1
InChIKeyKUCBLQXHKBSJKY-YGPZHTELSA-N
MW200.30 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid

2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid (PubChem CID 155017990) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid
PubChem CID155017990
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid
SMILESC=C1C(CC)CSC[C@H]1CC(=O)O
InChIInChI=1S/C10H16O2S/c1-3-8-5-13-6-9(7(8)2)4-10(11)12/h8-9H,2-6H2,1H3,(H,11,12)/t8?,9-/m1/s1
InChIKeyKUCBLQXHKBSJKY-YGPZHTELSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid (CID 155017990) is 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid is C=C1C(CC)CSC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid?
The InChIKey is KUCBLQXHKBSJKY-YGPZHTELSA-N. The full InChI is InChI=1S/C10H16O2S/c1-3-8-5-13-6-9(7(8)2)4-10(11)12/h8-9H,2-6H2,1H3,(H,11,12)/t8?,9-/m1/s1.
What are the key properties of 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid?
2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid has a molecular weight of 200.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid is sourced from PubChem (CID 155017990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).