2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide

C12H22N2O3S2 — CID 56843756

IUPAC2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide
SMILESCC1(C)C2CCC1(C)[C@@H](/N=C(\N)COS(=O)(O)=S)C2
InChIInChI=1S/C12H22N2O3S2/c1-11(2)8-4-5-12(11,3)9(6-8)14-10(13)7-17-19(15,16)18/h8-9H,4-7H2,1-3H3,(H2,13,14)(H,15,16,18)/t8?,9-,12?/m0/s1
InChIKeyBCPQGTCBFUWUHC-XEVUQIKYSA-N
MW306.45 g/mol
LogP1.71
Rot. Bonds4

About 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide

2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide (PubChem CID 56843756) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide.

Molecular Properties

Compound Name2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide
PubChem CID56843756
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC Name2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide
SMILESCC1(C)C2CCC1(C)[C@@H](/N=C(\N)COS(=O)(O)=S)C2
InChIInChI=1S/C12H22N2O3S2/c1-11(2)8-4-5-12(11,3)9(6-8)14-10(13)7-17-19(15,16)18/h8-9H,4-7H2,1-3H3,(H2,13,14)(H,15,16,18)/t8?,9-,12?/m0/s1
InChIKeyBCPQGTCBFUWUHC-XEVUQIKYSA-N
XLogP1.71
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide?
The IUPAC name of 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide (CID 56843756) is 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide.
What is the SMILES notation for 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide?
The canonical SMILES for 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide is CC1(C)C2CCC1(C)[C@@H](/N=C(\N)COS(=O)(O)=S)C2.
What is the InChIKey of 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide?
The InChIKey is BCPQGTCBFUWUHC-XEVUQIKYSA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-11(2)8-4-5-12(11,3)9(6-8)14-10(13)7-17-19(15,16)18/h8-9H,4-7H2,1-3H3,(H2,13,14)(H,15,16,18)/t8?,9-,12?/m0/s1.
What are the key properties of 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide?
2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide has a molecular weight of 306.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfonothioyloxy-N'-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanimidamide is sourced from PubChem (CID 56843756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).