2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane

C6H14ClO3PS — CID 134933836

IUPAC2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane
SMILESCOP(=O)(OC)SCC(C)(C)Cl
InChIInChI=1S/C6H14ClO3PS/c1-6(2,7)5-12-11(8,9-3)10-4/h5H2,1-4H3
InChIKeyBDMYHTVRYPHKRD-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.14
Rot. Bonds5

About 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane

2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane (PubChem CID 134933836) has the molecular formula C6H14ClO3PS and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane.

Molecular Properties

Compound Name2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane
PubChem CID134933836
Molecular FormulaC6H14ClO3PS
Molecular Weight232.67 g/mol
Exact Mass232.01
IUPAC Name2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane
SMILESCOP(=O)(OC)SCC(C)(C)Cl
InChIInChI=1S/C6H14ClO3PS/c1-6(2,7)5-12-11(8,9-3)10-4/h5H2,1-4H3
InChIKeyBDMYHTVRYPHKRD-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
CID 118263162
3-dimethoxyphosphorylsulfanylpropanenitrile
CID 23553412
2-amino-1-(2-dimethoxyphosphorylsulfanylethoxy)-2-methylpropan-1-ol
CID 170089207
4-bis[(1,1,1-trichloro-2-methylpropan-2-yl)oxy]phosphorylsulfanyl-2-methylbutanenitrile
CID 15938405
1,1-dichloroethyl dimethyl phosphate
CID 87919827
2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
CID 121231394
1-di(propan-2-yloxy)phosphorylsulfanylpropan-2-ol
CID 134469659
2-dimethoxyphosphoryl-2-methoxypropane
CID 15055131
2-[methoxy(propan-2-yloxy)phosphoryl]sulfanyl-N,N-dimethylethanamine
CID 134217980
2-[methoxy(2-methoxypropan-2-yl)phosphoryl]-2-methylpropane
CID 59893550
1,1-dichloro-1-[1,1-dichloroethoxy(methyl)phosphoryl]oxyethane
CID 19814535
[chloro(methyl)phosphoryl]oxymethane
CID 11499216

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane?
The IUPAC name of 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane (CID 134933836) is 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane.
What is the SMILES notation for 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane?
The canonical SMILES for 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane is COP(=O)(OC)SCC(C)(C)Cl.
What is the InChIKey of 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane?
The InChIKey is BDMYHTVRYPHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClO3PS/c1-6(2,7)5-12-11(8,9-3)10-4/h5H2,1-4H3.
What are the key properties of 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane?
2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane has a molecular weight of 232.67 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-dimethoxyphosphorylsulfanyl-2-methylpropane is sourced from PubChem (CID 134933836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).