(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate

C11H14FNO3S2 — CID 88848186

IUPAC(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate
SMILESCOc1ccc(F)cc1COC(=O)N(CS)CS
InChIInChI=1S/C11H14FNO3S2/c1-15-10-3-2-9(12)4-8(10)5-16-11(14)13(6-17)7-18/h2-4,17-18H,5-7H2,1H3
InChIKeyQSHJPAQJSWJDIW-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.55
Rot. Bonds5

About (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate

(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate (PubChem CID 88848186) has the molecular formula C11H14FNO3S2 and a molecular weight of 291.37 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate
PubChem CID88848186
Molecular FormulaC11H14FNO3S2
Molecular Weight291.37 g/mol
Exact Mass291.04
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate
SMILESCOc1ccc(F)cc1COC(=O)N(CS)CS
InChIInChI=1S/C11H14FNO3S2/c1-15-10-3-2-9(12)4-8(10)5-16-11(14)13(6-17)7-18/h2-4,17-18H,5-7H2,1H3
InChIKeyQSHJPAQJSWJDIW-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate (CID 88848186) is (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate is COc1ccc(F)cc1COC(=O)N(CS)CS.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate?
The InChIKey is QSHJPAQJSWJDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S2/c1-15-10-3-2-9(12)4-8(10)5-16-11(14)13(6-17)7-18/h2-4,17-18H,5-7H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate?
(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate has a molecular weight of 291.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate is sourced from PubChem (CID 88848186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).