N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide

C13H21F2NOS — CID 155904351

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide
SMILESC#C[C@@H](NS(=O)C(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NOS/c1-5-11(16-18(17)12(2,3)4)10-6-8-13(14,15)9-7-10/h1,10-11,16H,6-9H2,2-4H3/t11-,18?/m1/s1
InChIKeyLRZXQRGIMXKEOU-SSJGJQFISA-N
MW277.38 g/mol
LogP2.87
Rot. Bonds3

About N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide (PubChem CID 155904351) has the molecular formula C13H21F2NOS and a molecular weight of 277.38 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide
PubChem CID155904351
Molecular FormulaC13H21F2NOS
Molecular Weight277.38 g/mol
Exact Mass277.13
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide
SMILESC#C[C@@H](NS(=O)C(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NOS/c1-5-11(16-18(17)12(2,3)4)10-6-8-13(14,15)9-7-10/h1,10-11,16H,6-9H2,2-4H3/t11-,18?/m1/s1
InChIKeyLRZXQRGIMXKEOU-SSJGJQFISA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide (CID 155904351) is N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide is C#C[C@@H](NS(=O)C(C)(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LRZXQRGIMXKEOU-SSJGJQFISA-N. The full InChI is InChI=1S/C13H21F2NOS/c1-5-11(16-18(17)12(2,3)4)10-6-8-13(14,15)9-7-10/h1,10-11,16H,6-9H2,2-4H3/t11-,18?/m1/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide has a molecular weight of 277.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)prop-2-ynyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155904351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).