cyclohexylmethyl(phosphono)carbamothioic S-acid

C8H16NO4PS — CID 87738135

IUPACcyclohexylmethyl(phosphono)carbamothioic S-acid
SMILESO=C(S)N(CC1CCCCC1)P(=O)(O)O
InChIInChI=1S/C8H16NO4PS/c10-8(15)9(14(11,12)13)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,15)(H2,11,12,13)
InChIKeyMPHNSMAIZBTCLL-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.01
Rot. Bonds3

About cyclohexylmethyl(phosphono)carbamothioic S-acid

cyclohexylmethyl(phosphono)carbamothioic S-acid (PubChem CID 87738135) has the molecular formula C8H16NO4PS and a molecular weight of 253.26 g/mol. Its IUPAC name is cyclohexylmethyl(phosphono)carbamothioic S-acid.

Molecular Properties

Compound Namecyclohexylmethyl(phosphono)carbamothioic S-acid
PubChem CID87738135
Molecular FormulaC8H16NO4PS
Molecular Weight253.26 g/mol
Exact Mass253.05
IUPAC Namecyclohexylmethyl(phosphono)carbamothioic S-acid
SMILESO=C(S)N(CC1CCCCC1)P(=O)(O)O
InChIInChI=1S/C8H16NO4PS/c10-8(15)9(14(11,12)13)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,15)(H2,11,12,13)
InChIKeyMPHNSMAIZBTCLL-UHFFFAOYSA-N
XLogP2.01
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl(phosphono)carbamothioic S-acid?
The IUPAC name of cyclohexylmethyl(phosphono)carbamothioic S-acid (CID 87738135) is cyclohexylmethyl(phosphono)carbamothioic S-acid.
What is the SMILES notation for cyclohexylmethyl(phosphono)carbamothioic S-acid?
The canonical SMILES for cyclohexylmethyl(phosphono)carbamothioic S-acid is O=C(S)N(CC1CCCCC1)P(=O)(O)O.
What is the InChIKey of cyclohexylmethyl(phosphono)carbamothioic S-acid?
The InChIKey is MPHNSMAIZBTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO4PS/c10-8(15)9(14(11,12)13)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,15)(H2,11,12,13).
What are the key properties of cyclohexylmethyl(phosphono)carbamothioic S-acid?
cyclohexylmethyl(phosphono)carbamothioic S-acid has a molecular weight of 253.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl(phosphono)carbamothioic S-acid is sourced from PubChem (CID 87738135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).