bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate

C12H17MoNO3S3 — CID 175506688

IUPACbis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate
SMILESC=CCN.C=CCOS(=O)(=O)c1ccccc1.S=[Mo]=S
InChIInChI=1S/C9H10O3S.C3H7N.Mo.2S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-2-3-4;;;/h2-7H,1,8H2;2H,1,3-4H2;;;
InChIKeyBTRCDRMRTOPXDU-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.00
Rot. Bonds5

About bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate

bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate (PubChem CID 175506688) has the molecular formula C12H17MoNO3S3 and a molecular weight of 415.41 g/mol. Its IUPAC name is bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate.

Molecular Properties

Compound Namebis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate
PubChem CID175506688
Molecular FormulaC12H17MoNO3S3
Molecular Weight415.41 g/mol
Exact Mass416.94
IUPAC Namebis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate
SMILESC=CCN.C=CCOS(=O)(=O)c1ccccc1.S=[Mo]=S
InChIInChI=1S/C9H10O3S.C3H7N.Mo.2S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-2-3-4;;;/h2-7H,1,8H2;2H,1,3-4H2;;;
InChIKeyBTRCDRMRTOPXDU-UHFFFAOYSA-N
XLogP3.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate?
The IUPAC name of bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate (CID 175506688) is bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate.
What is the SMILES notation for bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate?
The canonical SMILES for bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate is C=CCN.C=CCOS(=O)(=O)c1ccccc1.S=[Mo]=S.
What is the InChIKey of bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate?
The InChIKey is BTRCDRMRTOPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C3H7N.Mo.2S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;1-2-3-4;;;/h2-7H,1,8H2;2H,1,3-4H2;;;.
What are the key properties of bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate?
bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate has a molecular weight of 415.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(sulfanylidene)molybdenum;prop-2-en-1-amine;prop-2-enyl benzenesulfonate is sourced from PubChem (CID 175506688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).