N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide

C9H19NOS — CID 11769309

IUPACN-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide
SMILESCC[C@H](NC(C)=O)[C@@H](CC)SC
InChIInChI=1S/C9H19NOS/c1-5-8(10-7(3)11)9(6-2)12-4/h8-9H,5-6H2,1-4H3,(H,10,11)/t8-,9+/m0/s1
InChIKeyKNZFNMDYESNPHN-DTWKUNHWSA-N
MW189.32 g/mol
LogP2.04
Rot. Bonds5

About N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide

N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide (PubChem CID 11769309) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide
PubChem CID11769309
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameN-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide
SMILESCC[C@H](NC(C)=O)[C@@H](CC)SC
InChIInChI=1S/C9H19NOS/c1-5-8(10-7(3)11)9(6-2)12-4/h8-9H,5-6H2,1-4H3,(H,10,11)/t8-,9+/m0/s1
InChIKeyKNZFNMDYESNPHN-DTWKUNHWSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide (CID 11769309) is N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide is CC[C@H](NC(C)=O)[C@@H](CC)SC.
What is the InChIKey of N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide?
The InChIKey is KNZFNMDYESNPHN-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-8(10-7(3)11)9(6-2)12-4/h8-9H,5-6H2,1-4H3,(H,10,11)/t8-,9+/m0/s1.
What are the key properties of N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide?
N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide has a molecular weight of 189.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide is sourced from PubChem (CID 11769309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).