3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol

C14H17NO3S — CID 116816620

IUPAC3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(N2CCCCS2(=O)=O)c(C#CCO)c1
InChIInChI=1S/C14H17NO3S/c1-12-6-7-14(13(11-12)5-4-9-16)15-8-2-3-10-19(15,17)18/h6-7,11,16H,2-3,8-10H2,1H3
InChIKeySRXLLGXPNPBCQI-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.27
Rot. Bonds1

About 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol

3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol (PubChem CID 116816620) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol
PubChem CID116816620
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(N2CCCCS2(=O)=O)c(C#CCO)c1
InChIInChI=1S/C14H17NO3S/c1-12-6-7-14(13(11-12)5-4-9-16)15-8-2-3-10-19(15,17)18/h6-7,11,16H,2-3,8-10H2,1H3
InChIKeySRXLLGXPNPBCQI-UHFFFAOYSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-fluorophenyl]prop-2-yn-1-ol
CID 54922552
2-(2,4-dimethylphenyl)thiazinane 1,1-dioxide
CID 82084355
1-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrolidine-2,5-dione
CID 60813664
2-(2-bromo-4-methylphenyl)thiazinane 1,1-dioxide
CID 82094857
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylphenol
CID 142614209
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-(4-methylphenyl)propanamide
CID 110303556
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol (CID 116816620) is 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol is Cc1ccc(N2CCCCS2(=O)=O)c(C#CCO)c1.
What is the InChIKey of 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol?
The InChIKey is SRXLLGXPNPBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-12-6-7-14(13(11-12)5-4-9-16)15-8-2-3-10-19(15,17)18/h6-7,11,16H,2-3,8-10H2,1H3.
What are the key properties of 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol?
3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol has a molecular weight of 279.36 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothiazinan-2-yl)-5-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 116816620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).