methyl 2-(thian-2-yl)acetate

C8H14O2S — CID 89356872

IUPACmethyl 2-(thian-2-yl)acetate
SMILESCOC(=O)CC1CCCCS1
InChIInChI=1S/C8H14O2S/c1-10-8(9)6-7-4-2-3-5-11-7/h7H,2-6H2,1H3
InChIKeyPSUIDWZYEAMWQH-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.84
Rot. Bonds2

About methyl 2-(thian-2-yl)acetate

methyl 2-(thian-2-yl)acetate (PubChem CID 89356872) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 2-(thian-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(thian-2-yl)acetate
PubChem CID89356872
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 2-(thian-2-yl)acetate
SMILESCOC(=O)CC1CCCCS1
InChIInChI=1S/C8H14O2S/c1-10-8(9)6-7-4-2-3-5-11-7/h7H,2-6H2,1H3
InChIKeyPSUIDWZYEAMWQH-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
methyl 3-(thiolan-2-ylmethyl)but-3-enoate
CID 117268636
3-(thian-2-ylmethyl)but-3-enoic acid
CID 117268691
methyl (Z)-4-(thian-2-yl)but-2-enoate
CID 117266207
methyl 2-[(2S,4S)-4-(2-methoxy-2-oxoethyl)thietan-2-yl]acetate
CID 70342297
methyl 3-(thian-2-yl)but-3-enoate
CID 117268580
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
CID 80600200
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-2-yl)acetate?
The IUPAC name of methyl 2-(thian-2-yl)acetate (CID 89356872) is methyl 2-(thian-2-yl)acetate.
What is the SMILES notation for methyl 2-(thian-2-yl)acetate?
The canonical SMILES for methyl 2-(thian-2-yl)acetate is COC(=O)CC1CCCCS1.
What is the InChIKey of methyl 2-(thian-2-yl)acetate?
The InChIKey is PSUIDWZYEAMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-8(9)6-7-4-2-3-5-11-7/h7H,2-6H2,1H3.
What are the key properties of methyl 2-(thian-2-yl)acetate?
methyl 2-(thian-2-yl)acetate has a molecular weight of 174.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-2-yl)acetate is sourced from PubChem (CID 89356872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).