benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate

C26H34N2O6S2 — CID 161051736

IUPACbenzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate
SMILESO=C(NC1CCS(=O)(=O)CC1)OCc1ccccc1.O=C(NC1CCSCC1)OCc1ccccc1
InChIInChI=1S/C13H17NO4S.C13H17NO2S/c15-13(18-10-11-4-2-1-3-5-11)14-12-6-8-19(16,17)9-7-12;15-13(14-12-6-8-17-9-7-12)16-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15);1-5,12H,6-10H2,(H,14,15)
InChIKeyUCFOBWVTNIVRGC-UHFFFAOYSA-N
MW534.70 g/mol
LogP4.30
Rot. Bonds6

About benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate

benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate (PubChem CID 161051736) has the molecular formula C26H34N2O6S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate
PubChem CID161051736
Molecular FormulaC26H34N2O6S2
Molecular Weight534.70 g/mol
Exact Mass534.19
IUPAC Namebenzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate
SMILESO=C(NC1CCS(=O)(=O)CC1)OCc1ccccc1.O=C(NC1CCSCC1)OCc1ccccc1
InChIInChI=1S/C13H17NO4S.C13H17NO2S/c15-13(18-10-11-4-2-1-3-5-11)14-12-6-8-19(16,17)9-7-12;15-13(14-12-6-8-17-9-7-12)16-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15);1-5,12H,6-10H2,(H,14,15)
InChIKeyUCFOBWVTNIVRGC-UHFFFAOYSA-N
XLogP4.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate?
The IUPAC name of benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate (CID 161051736) is benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate.
What is the SMILES notation for benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate?
The canonical SMILES for benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate is O=C(NC1CCS(=O)(=O)CC1)OCc1ccccc1.O=C(NC1CCSCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate?
The InChIKey is UCFOBWVTNIVRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S.C13H17NO2S/c15-13(18-10-11-4-2-1-3-5-11)14-12-6-8-19(16,17)9-7-12;15-13(14-12-6-8-17-9-7-12)16-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,14,15);1-5,12H,6-10H2,(H,14,15).
What are the key properties of benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate?
benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate has a molecular weight of 534.70 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate is sourced from PubChem (CID 161051736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).