CID 6330603

C5H9NNaS2 — CID 6330603

IUPAC—
SMILESC=CCCNC(=S)S.[Na]
InChIInChI=1S/C5H9NS2.Na/c1-2-3-4-6-5(7)8;/h2H,1,3-4H2,(H2,6,7,8);
InChIKeyRTBWPIOPOQIYSQ-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.99
Rot. Bonds3

About CID 6330603

CID 6330603 (PubChem CID 6330603) has the molecular formula C5H9NNaS2 and a molecular weight of 170.26 g/mol.

Molecular Properties

Compound NameCID 6330603
PubChem CID6330603
Molecular FormulaC5H9NNaS2
Molecular Weight170.26 g/mol
Exact Mass170.01
IUPAC Name—
SMILESC=CCCNC(=S)S.[Na]
InChIInChI=1S/C5H9NS2.Na/c1-2-3-4-6-5(7)8;/h2H,1,3-4H2,(H2,6,7,8);
InChIKeyRTBWPIOPOQIYSQ-UHFFFAOYSA-N
XLogP0.99
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6330603?
The IUPAC name of CID 6330603 (CID 6330603) is not available.
What is the SMILES notation for CID 6330603?
The canonical SMILES for CID 6330603 is C=CCCNC(=S)S.[Na].
What is the InChIKey of CID 6330603?
The InChIKey is RTBWPIOPOQIYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2.Na/c1-2-3-4-6-5(7)8;/h2H,1,3-4H2,(H2,6,7,8);.
What are the key properties of CID 6330603?
CID 6330603 has a molecular weight of 170.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330603 is sourced from PubChem (CID 6330603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).