N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C12H23NOS — CID 107035900

IUPACN-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCC(C)(C)CCNC(=O)CC1(CS)CC1
InChIInChI=1S/C12H23NOS/c1-11(2,3)6-7-13-10(14)8-12(9-15)4-5-12/h15H,4-9H2,1-3H3,(H,13,14)
InChIKeyBQPFTNACJTXJTP-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.64
Rot. Bonds5

About N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107035900) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107035900
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC NameN-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCC(C)(C)CCNC(=O)CC1(CS)CC1
InChIInChI=1S/C12H23NOS/c1-11(2,3)6-7-13-10(14)8-12(9-15)4-5-12/h15H,4-9H2,1-3H3,(H,13,14)
InChIKeyBQPFTNACJTXJTP-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.64
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

N-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]propanamide
CID 107027283
N-(2-methylsulfanylethyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030280
N-hexyl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030496
N-(3-methylsulfanylpropyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030296
2-[1-(sulfanylmethyl)cyclopropyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 107026915
N-but-3-ynyl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030418
N-(3,3-dimethylbutyl)-2-hydroxyacetamide
CID 115140033
N-[2-(2-methylpropoxy)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107036085
2-[1-(sulfanylmethyl)cyclopropyl]-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 107030144
N-cyclopropyl-4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
CID 107032145
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107854816
N-(2-cyclopropylpropyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107035256

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107035900) is N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is CC(C)(C)CCNC(=O)CC1(CS)CC1.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is BQPFTNACJTXJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-11(2,3)6-7-13-10(14)8-12(9-15)4-5-12/h15H,4-9H2,1-3H3,(H,13,14).
What are the key properties of N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 229.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107035900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).