(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate

C14H19NO4S2 — CID 23336679

IUPAC(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate
SMILESCCCc1c(OC(=O)N(SC)SC)ccc(C(C)=O)c1O
InChIInChI=1S/C14H19NO4S2/c1-5-6-11-12(19-14(18)15(20-3)21-4)8-7-10(9(2)16)13(11)17/h7-8,17H,5-6H2,1-4H3
InChIKeyRMMKUWDGRFZOLY-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.90
Rot. Bonds6

About (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate

(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate (PubChem CID 23336679) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate.

Molecular Properties

Compound Name(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate
PubChem CID23336679
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate
SMILESCCCc1c(OC(=O)N(SC)SC)ccc(C(C)=O)c1O
InChIInChI=1S/C14H19NO4S2/c1-5-6-11-12(19-14(18)15(20-3)21-4)8-7-10(9(2)16)13(11)17/h7-8,17H,5-6H2,1-4H3
InChIKeyRMMKUWDGRFZOLY-UHFFFAOYSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate?
The IUPAC name of (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate (CID 23336679) is (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate.
What is the SMILES notation for (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate?
The canonical SMILES for (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate is CCCc1c(OC(=O)N(SC)SC)ccc(C(C)=O)c1O.
What is the InChIKey of (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate?
The InChIKey is RMMKUWDGRFZOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-5-6-11-12(19-14(18)15(20-3)21-4)8-7-10(9(2)16)13(11)17/h7-8,17H,5-6H2,1-4H3.
What are the key properties of (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate?
(4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate has a molecular weight of 329.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-hydroxy-2-propylphenyl) N,N-bis(methylsulfanyl)carbamate is sourced from PubChem (CID 23336679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).