3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone

C14H23NOS — CID 114238455

IUPAC3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
SMILESCSC1CCCN(C(=O)C2CC3CC3C2)CC1
InChIInChI=1S/C14H23NOS/c1-17-13-3-2-5-15(6-4-13)14(16)12-8-10-7-11(10)9-12/h10-13H,2-9H2,1H3
InChIKeyBOVYAOUPIZEXNP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.78
Rot. Bonds2

About 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone

3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone (PubChem CID 114238455) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone.

Molecular Properties

Compound Name3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
PubChem CID114238455
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
SMILESCSC1CCCN(C(=O)C2CC3CC3C2)CC1
InChIInChI=1S/C14H23NOS/c1-17-13-3-2-5-15(6-4-13)14(16)12-8-10-7-11(10)9-12/h10-13H,2-9H2,1H3
InChIKeyBOVYAOUPIZEXNP-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
CID 130639167
2-[1-(bicyclo[3.1.0]hexane-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197641
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
CID 114237984
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
1-(bicyclo[3.1.0]hexane-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918202
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
CID 114237250
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
CID 114237048
3-(4-methylazepane-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550750
2-[[1-(bicyclo[3.1.0]hexane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813626

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone?
The IUPAC name of 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone (CID 114238455) is 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone.
What is the SMILES notation for 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone?
The canonical SMILES for 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone is CSC1CCCN(C(=O)C2CC3CC3C2)CC1.
What is the InChIKey of 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone?
The InChIKey is BOVYAOUPIZEXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-17-13-3-2-5-15(6-4-13)14(16)12-8-10-7-11(10)9-12/h10-13H,2-9H2,1H3.
What are the key properties of 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone?
3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone has a molecular weight of 253.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone is sourced from PubChem (CID 114238455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).