methyl 2-[4-(aminomethyl)thian-4-yl]acetate

C9H17NO2S — CID 66099131

IUPACmethyl 2-[4-(aminomethyl)thian-4-yl]acetate
SMILESCOC(=O)CC1(CN)CCSCC1
InChIInChI=1S/C9H17NO2S/c1-12-8(11)6-9(7-10)2-4-13-5-3-9/h2-7,10H2,1H3
InChIKeySTQFDIDTXVIFOC-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-[4-(aminomethyl)thian-4-yl]acetate

methyl 2-[4-(aminomethyl)thian-4-yl]acetate (PubChem CID 66099131) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)thian-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)thian-4-yl]acetate
PubChem CID66099131
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 2-[4-(aminomethyl)thian-4-yl]acetate
SMILESCOC(=O)CC1(CN)CCSCC1
InChIInChI=1S/C9H17NO2S/c1-12-8(11)6-9(7-10)2-4-13-5-3-9/h2-7,10H2,1H3
InChIKeySTQFDIDTXVIFOC-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)thian-4-yl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)thian-4-yl]acetate (CID 66099131) is methyl 2-[4-(aminomethyl)thian-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)thian-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)thian-4-yl]acetate is COC(=O)CC1(CN)CCSCC1.
What is the InChIKey of methyl 2-[4-(aminomethyl)thian-4-yl]acetate?
The InChIKey is STQFDIDTXVIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-8(11)6-9(7-10)2-4-13-5-3-9/h2-7,10H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)thian-4-yl]acetate?
methyl 2-[4-(aminomethyl)thian-4-yl]acetate has a molecular weight of 203.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)thian-4-yl]acetate is sourced from PubChem (CID 66099131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).