2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

C14H27NOS — CID 107026915

IUPAC2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CC1(CS)CC1
InChIInChI=1S/C14H27NOS/c1-12(2,3)9-13(4,5)15-11(16)8-14(10-17)6-7-14/h17H,6-10H2,1-5H3,(H,15,16)
InChIKeyHESRVWWKWISWPT-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide (PubChem CID 107026915) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
PubChem CID107026915
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CC1(CS)CC1
InChIInChI=1S/C14H27NOS/c1-12(2,3)9-13(4,5)15-11(16)8-14(10-17)6-7-14/h17H,6-10H2,1-5H3,(H,15,16)
InChIKeyHESRVWWKWISWPT-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide
CID 88914151
2-tert-butyl-4-methyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide
CID 89161980
3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 89291164
N-[2-[1-[(ethyldisulfanyl)methyl]-2-methylcyclopropyl]propan-2-yl]butanamide
CID 90764188
N-(4-amino-2,4-dimethylpentan-2-yl)-2,2,4-trimethyl-4-sulfanylpentanamide
CID 123139180
3,3-dimethyl-N-(1-methylcyclopropyl)pentanamide
CID 137394717
N-tert-butyl-3-(sulfanylmethyl)pentanamide
CID 137491922
2-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 65629038
N-(2-cyclopropylpropan-2-yl)-3-methyl-2-sulfanylbutanamide
CID 105787743
N-(2-cyclopropylpropan-2-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 105787746
3-Methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
CID 106098596
N-(3-methylpentan-3-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 106331565

Frequently Asked Questions

What is the IUPAC name of 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The IUPAC name of 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide (CID 107026915) is 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide.
What is the SMILES notation for 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The canonical SMILES for 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide is CC(C)(C)CC(C)(C)NC(=O)CC1(CS)CC1.
What is the InChIKey of 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The InChIKey is HESRVWWKWISWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-12(2,3)9-13(4,5)15-11(16)8-14(10-17)6-7-14/h17H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide has a molecular weight of 257.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide is sourced from PubChem (CID 107026915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).