[1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol

C12H23NO3S — CID 62552504

IUPAC[1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H23NO3S/c1-10-2-5-12(9-14,6-3-10)13-11-4-7-17(15,16)8-11/h10-11,13-14H,2-9H2,1H3
InChIKeyNWZSSVJGHHHOKR-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.70
Rot. Bonds3

About [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol

[1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol (PubChem CID 62552504) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol
PubChem CID62552504
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H23NO3S/c1-10-2-5-12(9-14,6-3-10)13-11-4-7-17(15,16)8-11/h10-11,13-14H,2-9H2,1H3
InChIKeyNWZSSVJGHHHOKR-UHFFFAOYSA-N
XLogP0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol (CID 62552504) is [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol is CC1CCC(CO)(NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol?
The InChIKey is NWZSSVJGHHHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10-2-5-12(9-14,6-3-10)13-11-4-7-17(15,16)8-11/h10-11,13-14H,2-9H2,1H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol?
[1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol has a molecular weight of 261.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 62552504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).