CID 159382830

C10H17BN2O4S2 — CID 159382830

IUPAC—
SMILESO=S1(=O)CCNCC1.[B]C#CN1CCS(=O)(=O)CC1
InChIInChI=1S/C6H8BNO2S.C4H9NO2S/c7-1-2-8-3-5-11(9,10)6-4-8;6-8(7)3-1-5-2-4-8/h3-6H2;5H,1-4H2
InChIKeyNIQJENYXYUPALX-UHFFFAOYSA-N
MW304.20 g/mol
LogP-2.19
Rot. Bonds

About CID 159382830

CID 159382830 (PubChem CID 159382830) has the molecular formula C10H17BN2O4S2 and a molecular weight of 304.20 g/mol.

Molecular Properties

Compound NameCID 159382830
PubChem CID159382830
Molecular FormulaC10H17BN2O4S2
Molecular Weight304.20 g/mol
Exact Mass304.07
IUPAC Name—
SMILESO=S1(=O)CCNCC1.[B]C#CN1CCS(=O)(=O)CC1
InChIInChI=1S/C6H8BNO2S.C4H9NO2S/c7-1-2-8-3-5-11(9,10)6-4-8;6-8(7)3-1-5-2-4-8/h3-6H2;5H,1-4H2
InChIKeyNIQJENYXYUPALX-UHFFFAOYSA-N
XLogP-2.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1,1-dioxo-1,4-thiazinane-4-carbonitrile
CID 12708314
4-(1-benzhydrylazetidin-3-yl)-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide
CID 159994919
4-piperidin-4-ylthiane 1,1-dioxide
CID 82614676
1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
CID 158784340
5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
CID 120857963
4-(3-piperidin-4-yloxypropyl)-1,4-thiazinane 1,1-dioxide
CID 63871035
1,3,5-dithiazepane 1,1,3,3-tetraoxide
CID 174991148
2-cyclopropyl-1,2,5-thiadiazocane 1,1-dioxide
CID 117015210
2-cyclopropyl-6-[(3R)-pyrrolidin-3-yl]-1,2,6-thiadiazinane 1,1-dioxide
CID 129409583
4-(6-methyl-2-piperazin-1-ylpyrido[3,2-d]pyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 152760594
4-(2-piperidin-3-ylethyl)-1,4-thiazinane 1,1-dioxide
CID 62356507

Frequently Asked Questions

What is the IUPAC name of CID 159382830?
The IUPAC name of CID 159382830 (CID 159382830) is not available.
What is the SMILES notation for CID 159382830?
The canonical SMILES for CID 159382830 is O=S1(=O)CCNCC1.[B]C#CN1CCS(=O)(=O)CC1.
What is the InChIKey of CID 159382830?
The InChIKey is NIQJENYXYUPALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2S.C4H9NO2S/c7-1-2-8-3-5-11(9,10)6-4-8;6-8(7)3-1-5-2-4-8/h3-6H2;5H,1-4H2.
What are the key properties of CID 159382830?
CID 159382830 has a molecular weight of 304.20 g/mol, XLogP of -2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159382830 is sourced from PubChem (CID 159382830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).