N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide

C12H19NO2S2 — CID 46997059

IUPACN-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(CO)N(Cc1cccs1)C(=O)CSC
InChIInChI=1S/C12H19NO2S2/c1-3-10(8-14)13(12(15)9-16-2)7-11-5-4-6-17-11/h4-6,10,14H,3,7-9H2,1-2H3
InChIKeyBWBVNCMFPAFCAO-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.21
Rot. Bonds7

About N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide

N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 46997059) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID46997059
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC NameN-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC(CO)N(Cc1cccs1)C(=O)CSC
InChIInChI=1S/C12H19NO2S2/c1-3-10(8-14)13(12(15)9-16-2)7-11-5-4-6-17-11/h4-6,10,14H,3,7-9H2,1-2H3
InChIKeyBWBVNCMFPAFCAO-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 46997059) is N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide is CCC(CO)N(Cc1cccs1)C(=O)CSC.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BWBVNCMFPAFCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-10(8-14)13(12(15)9-16-2)7-11-5-4-6-17-11/h4-6,10,14H,3,7-9H2,1-2H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?
N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 273.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-2-methylsulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46997059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).