propyl N,N-bis(sulfanyl)carbamate

C4H9NO2S2 — CID 57134701

IUPACpropyl N,N-bis(sulfanyl)carbamate
SMILESCCCOC(=O)N(S)S
InChIInChI=1S/C4H9NO2S2/c1-2-3-7-4(6)5(8)9/h8-9H,2-3H2,1H3
InChIKeyBHTLRCMIZFEKIA-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds2

About propyl N,N-bis(sulfanyl)carbamate

propyl N,N-bis(sulfanyl)carbamate (PubChem CID 57134701) has the molecular formula C4H9NO2S2 and a molecular weight of 167.25 g/mol. Its IUPAC name is propyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Namepropyl N,N-bis(sulfanyl)carbamate
PubChem CID57134701
Molecular FormulaC4H9NO2S2
Molecular Weight167.25 g/mol
Exact Mass167.01
IUPAC Namepropyl N,N-bis(sulfanyl)carbamate
SMILESCCCOC(=O)N(S)S
InChIInChI=1S/C4H9NO2S2/c1-2-3-7-4(6)5(8)9/h8-9H,2-3H2,1H3
InChIKeyBHTLRCMIZFEKIA-UHFFFAOYSA-N
XLogP1.52
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of propyl N,N-bis(sulfanyl)carbamate (CID 57134701) is propyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for propyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for propyl N,N-bis(sulfanyl)carbamate is CCCOC(=O)N(S)S.
What is the InChIKey of propyl N,N-bis(sulfanyl)carbamate?
The InChIKey is BHTLRCMIZFEKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S2/c1-2-3-7-4(6)5(8)9/h8-9H,2-3H2,1H3.
What are the key properties of propyl N,N-bis(sulfanyl)carbamate?
propyl N,N-bis(sulfanyl)carbamate has a molecular weight of 167.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 57134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).